GENERAL INFO
Title:
000054397
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/34833
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 23 H 30 Cl 1 N 3 O 3
Calculation type:
Geometry optimization Minimum
Method(s):
RPBEPBE
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1742.66382948
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.3555
-0.0591
-4.9056
4.9188
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-169.1775
-175.6587
-192.6084
9.1136
4.1289
19.3297
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1742.66382009
Eh
Zero-point correction
0.491631
Eh
Thermal correction to Energy
0.523185
Eh
Thermal correction to Enthalpy
0.524129
Eh
Thermal correction to Gibbs Free Energy
0.422879
Eh
Sum of electronic and zero-point Energies
-1742.172189
Eh
Sum of electronic and thermal Energies
-1742.140635
Eh
Sum of electronic and thermal Enthalpies
-1742.139691
Eh
Sum of electronic and thermal Free Energies
-1742.240941
Eh
IR spectrum
Selected frequency:
.... select ....
Base
10.3179
10.4935
19.4128
22.8797
25.2402
27.3871
43.7035
54.0457
59.1142
66.4445
72.8744
85.0328
89.3112
100.5418
114.9261
130.0104
141.9388
153.3186
164.9474
189.1982
207.0936
211.0195
233.4837
242.8710
245.8992
259.1178
270.5203
273.0971
291.2008
303.6179
307.5434
325.8165
343.8690
377.5342
386.1223
401.9461
421.0796
428.1901
436.5550
445.4600
451.4106
461.2338
471.5226
496.0981
513.6608
538.3032
561.7254
585.1695
597.6932
611.1934
627.4923
654.9090
677.0670
685.4325
698.8635
713.5690
748.4665
758.4651
767.2044
773.5616
780.0462
794.4832
801.3924
834.3785
836.9034
848.3281
855.1823
880.8552
889.8836
909.8579
919.1670
965.6201
967.8307
971.7972
983.3392
983.3962
989.1204
994.8012
995.0047
1017.9089
1036.0285
1060.6241
1067.8135
1074.5079
1076.9731
1078.4796
1085.1431
1086.3189
1094.6094
1112.3839
1120.9183
1123.5137
1145.1651
1157.3987
1175.2832
1181.4887
1186.0145
1191.2521
1209.2401
1230.9362
1241.9528
1242.8470
1250.5914
1264.1058
1286.2711
1287.5636
1290.7690
1302.3977
1313.4198
1323.6953
1327.8017
1348.4515
1359.6149
1361.5585
1365.9011
1369.5273
1378.1638
1378.8461
1386.4084
1391.1723
1424.3810
1424.7301
1436.4674
1444.4012
1454.1717
1462.0648
1464.0509
1465.6917
1467.1790
1470.3395
1472.6459
1478.6173
1486.0333
1487.1935
1490.8467
1492.9368
1497.6672
1503.8213
1544.3077
1573.1852
1581.6538
1602.8175
1607.0235
1616.5798
2858.6126
2867.1826
2899.6828
2964.2452
2974.9101
2980.5828
2983.3570
3006.9220
3014.1265
3023.5437
3032.5997
3051.3663
3054.0127
3063.7117
3074.1875
3076.3517
3089.0414
3090.8105
3098.9502
3117.0376
3122.3661
3128.3516
3140.1974
3151.7661
3160.5695
3161.3153
3173.5914
3179.7935
3193.8351
3548.4711
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.6485
-0.0591
4.8761
4.9194
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-170.1208
-174.8353
-191.6557
-10.5552
0.8190
-19.0575
Report data
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