GENERAL INFO
Title:
TS21
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/248802
Program:
Gaussian 16 ES64L-G16RevA.03
Author:
Liu, Lin
Formula:
C41H39IP2Pd
Calculation type:
Geometry optimization TS
Method(s):
RB3LYP
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2407.03554975
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-6.3166
-4.2553
4.8278
9.0175
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-274.9781
-286.6314
-302.2342
-3.7270
4.6563
5.9802
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2407.03554975
Eh
Zero-point correction
0.682520
Eh
Thermal correction to Energy
0.724743
Eh
Thermal correction to Enthalpy
0.725688
Eh
Thermal correction to Gibbs Free Energy
0.604274
Eh
Sum of electronic and zero-point Energies
-2406.353030
Eh
Sum of electronic and thermal Energies
-2406.310806
Eh
Sum of electronic and thermal Enthalpies
-2406.309862
Eh
Sum of electronic and thermal Free Energies
-2406.431275
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-314.5806
21.2192
26.3518
28.5971
31.8449
38.2508
42.4095
44.9656
49.7472
53.4912
56.2473
59.5156
62.7382
64.8941
70.5633
74.6947
77.5388
80.6156
83.2183
92.3829
101.0255
116.5095
121.8106
136.6211
140.7550
148.1823
167.9704
182.7813
195.9402
202.4892
204.4191
213.0991
221.6671
225.6290
234.6688
237.2550
255.2207
258.5097
265.4658
279.5295
281.8228
313.7436
356.7869
366.4737
405.1255
407.7274
410.5975
415.2073
415.7462
416.0873
421.2029
432.0196
437.7610
442.9294
463.5780
473.6405
487.6613
492.4161
498.8460
502.9978
525.5754
533.0667
557.8327
577.5664
623.9215
631.7508
632.9942
633.5874
634.5576
634.7205
639.7198
661.2501
687.8507
703.4371
704.7716
708.2552
711.8501
712.0218
712.7255
716.6259
717.7850
725.4184
728.1444
730.7471
749.8268
758.9023
761.9820
763.8202
765.7500
781.2884
812.3081
814.6199
847.7268
851.6619
854.5414
863.7040
865.7521
868.2142
874.2757
922.1050
931.5957
934.8553
935.4689
939.4446
940.9640
945.8790
955.5640
973.0842
974.5772
982.3478
983.2059
984.2026
988.4837
993.6785
999.1425
1000.9261
1002.0149
1003.3709
1006.3847
1006.4464
1017.9119
1019.2358
1020.9743
1021.1717
1022.0510
1023.1123
1024.0868
1042.1823
1055.2941
1056.4045
1056.8925
1057.4922
1058.7289
1065.1674
1071.8104
1098.3658
1104.1062
1106.6919
1113.6799
1115.4106
1116.4987
1119.5489
1123.6214
1129.2001
1130.4380
1131.4899
1145.4412
1184.0968
1187.7859
1188.7536
1189.9440
1190.0776
1190.4265
1195.2570
1198.1329
1207.5474
1211.7899
1218.5706
1219.3198
1223.9548
1227.3707
1250.2890
1274.4941
1310.5049
1330.2737
1333.0377
1334.6880
1335.4592
1338.2892
1343.8780
1348.6419
1355.5426
1361.1942
1365.2519
1372.7626
1372.9277
1377.0171
1401.6703
1415.3290
1454.0067
1469.7580
1472.3443
1477.4913
1477.7034
1479.6310
1481.1552
1489.4735
1505.6677
1513.5587
1521.3800
1525.9925
1529.7349
1530.7777
1533.1466
1548.4373
1617.9953
1623.4137
1629.2811
1629.4346
1631.2148
1632.1696
1640.7587
1647.7086
1649.1300
1649.7508
1650.1923
1660.5129
3046.1135
3054.2534
3059.6084
3090.2289
3109.3003
3118.8399
3138.6980
3150.0508
3164.3233
3174.7584
3175.9967
3180.1035
3182.1591
3182.7105
3183.1006
3183.6699
3184.0613
3186.8125
3191.6679
3193.7825
3193.8860
3194.2655
3196.0414
3198.7316
3199.7985
3201.0907
3203.4383
3205.7467
3207.4317
3207.7146
3209.9531
3210.4139
3212.7988
3214.4590
3216.2917
3216.4116
3220.9425
3221.8266
3241.6560
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-6.3166
-4.2553
4.8278
9.0175
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-274.9780
-286.6312
-302.2341
-3.7270
4.6562
5.9802
Report data
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