GENERAL INFO
Title:
000039235
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/26415
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 21 H 26 N 2 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:
-1149.46758019
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.9414
1.0167
-3.8900
4.1294
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-172.0302
-157.0381
-151.1954
12.4593
-18.1836
2.0675
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1149.46755424
Eh
Zero-point correction
0.430278
Eh
Thermal correction to Energy
0.455225
Eh
Thermal correction to Enthalpy
0.456169
Eh
Thermal correction to Gibbs Free Energy
0.370617
Eh
Sum of electronic and zero-point Energies
-1149.037276
Eh
Sum of electronic and thermal Energies
-1149.012330
Eh
Sum of electronic and thermal Enthalpies
-1149.011385
Eh
Sum of electronic and thermal Free Energies
-1149.096937
Eh
IR spectrum
Selected frequency:
.... select ....
Base
7.8200
10.7520
15.6243
34.4787
48.0229
55.2908
66.9157
74.0900
75.9583
109.4694
136.2373
154.3819
154.9437
164.4109
195.5064
210.9233
221.7211
234.2621
243.1601
258.9631
287.9311
308.0152
334.6722
373.3161
385.6442
405.5200
407.9483
420.0986
423.2387
432.4983
463.3316
473.1560
478.5657
508.1171
513.8991
518.1621
551.5445
571.1795
603.7151
614.0873
625.8385
633.4197
690.5216
692.7732
704.6562
717.4245
756.6450
780.3218
788.8884
815.5331
840.1088
842.5942
857.5780
874.2336
888.4939
911.1917
918.4590
932.0653
950.7806
955.4836
956.0283
974.7006
976.4423
978.1657
980.9958
996.7221
1003.2289
1026.4142
1031.4942
1041.2601
1050.3854
1061.4250
1067.8705
1071.1539
1085.5547
1089.1615
1106.5171
1111.3486
1140.1779
1145.3347
1168.6880
1171.6986
1181.3961
1199.6675
1200.8265
1203.0240
1208.2378
1234.0729
1239.6066
1255.3352
1271.2108
1282.4665
1287.6701
1298.1590
1312.4809
1323.6599
1330.2489
1342.9817
1352.5271
1356.3295
1364.8549
1369.4390
1374.7960
1384.6020
1389.5568
1398.5888
1402.2138
1436.6085
1445.6936
1447.6910
1454.6166
1456.4190
1461.7146
1462.0009
1462.7072
1466.8085
1472.2310
1476.8588
1494.4086
1578.4674
1579.1075
1595.4104
1617.7518
1620.6992
2866.0073
2873.1700
2902.3880
2907.3043
2914.5570
2963.5941
2973.4726
2986.0600
3033.4171
3038.2860
3045.2962
3053.8695
3056.3778
3070.7721
3091.1932
3121.7163
3125.9972
3128.1156
3137.8266
3148.9060
3157.5130
3161.8693
3164.8646
3169.0661
3173.8450
3552.1368
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.8747
-1.7577
3.6332
4.1298
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-170.9055
-158.3623
-150.6696
-15.9554
15.4440
1.1621
Report data
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