GENERAL INFO
Title:
TS_C_H_don_c7_me
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/216070
Program:
Gaussian 16 ES64L-G16RevA.03
Author:
Laconsay, Croix
Formula:
C23H26O8Rh2
Calculation type:
Geometry optimization Minimum
Method(s):
RPW6B95
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:
-1715.95476398
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
5.2577
-0.0070
-1.2683
5.4085
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-222.5617
-198.9540
-198.8258
9.5681
0.5486
2.4807
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1715.95466442
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
5.2510
-0.0282
-1.2389
5.3953
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-222.5912
-199.0250
-198.7384
9.5378
0.6533
2.3557
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1715.95466441
Eh
Zero-point correction
0.456140
Eh
Thermal correction to Energy
0.491088
Eh
Thermal correction to Enthalpy
0.492032
Eh
Thermal correction to Gibbs Free Energy
0.387085
Eh
Sum of electronic and zero-point Energies
-1715.498525
Eh
Sum of electronic and thermal Energies
-1715.463576
Eh
Sum of electronic and thermal Enthalpies
-1715.462632
Eh
Sum of electronic and thermal Free Energies
-1715.567580
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-393.2745
16.1656
22.0244
37.0835
40.8668
45.1388
46.6395
53.2610
55.0965
63.1812
66.6159
72.7390
74.6189
79.5611
105.2208
109.1908
122.5696
127.1778
136.2316
150.7467
154.5338
169.5460
180.8589
191.2019
204.9348
211.7054
217.9234
226.0491
237.0625
242.0677
244.5875
245.3767
258.0662
276.3453
288.3491
292.1170
299.4134
302.0125
315.7138
320.2934
325.0595
341.1392
380.5764
384.5220
419.0907
429.8978
435.3721
454.7610
480.1667
504.5904
577.9529
578.5536
588.8896
592.9367
611.6429
617.8832
625.5003
627.0253
628.7410
631.1866
647.9261
678.0974
690.6552
710.9603
715.0150
716.2394
727.1160
729.3013
737.3927
787.1627
797.5287
858.0343
867.7108
874.3365
910.9445
927.8242
933.7739
943.4058
970.0173
976.8891
978.3414
980.0658
984.8323
988.0727
992.1474
1009.9889
1013.6892
1022.6254
1025.8975
1028.7565
1029.0095
1029.5612
1032.1242
1046.3220
1051.7562
1053.6139
1053.8926
1055.1948
1063.0470
1094.8321
1117.5570
1130.5948
1145.5649
1166.2726
1175.4018
1201.6606
1205.6635
1226.7170
1286.0903
1334.4543
1349.6416
1351.9277
1360.3680
1361.0117
1362.0202
1364.3912
1386.1972
1391.6153
1427.3035
1437.4267
1437.6786
1438.1221
1439.2346
1451.5717
1451.9518
1452.6288
1455.1188
1458.3055
1472.0187
1479.7820
1483.4109
1499.7705
1501.6298
1503.9016
1509.5780
1515.4643
1526.0900
1596.2580
1636.7572
1637.8421
1642.5025
1661.3660
1662.6919
1674.0645
1726.9028
3074.6521
3089.4375
3089.9916
3090.6021
3091.1476
3163.6726
3177.7523
3181.5277
3182.0024
3182.1481
3182.8357
3196.1556
3200.5851
3211.5318
3215.3120
3216.6246
3219.9149
3220.8660
3221.0948
3221.3183
3222.9200
3226.5091
3226.7989
3235.7956
3246.1480
3266.4303
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
5.2510
-0.0282
-1.2389
5.3953
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-222.5911
-199.0250
-198.7384
9.5379
0.6533
2.3557
Report data
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