GENERAL INFO
Title:
000059877
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/37500
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 21 H 29 N 3 O 2
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:
-1130.78023173
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.1477
-1.0489
-0.5851
1.2101
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-135.9226
-146.8384
-143.9731
18.8993
-4.2953
-3.8590
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1130.78009499
Eh
Zero-point correction
0.465373
Eh
Thermal correction to Energy
0.491308
Eh
Thermal correction to Enthalpy
0.492252
Eh
Thermal correction to Gibbs Free Energy
0.406215
Eh
Sum of electronic and zero-point Energies
-1130.314722
Eh
Sum of electronic and thermal Energies
-1130.288787
Eh
Sum of electronic and thermal Enthalpies
-1130.287843
Eh
Sum of electronic and thermal Free Energies
-1130.373880
Eh
IR spectrum
Selected frequency:
.... select ....
Base
9.5511
16.8537
21.6491
38.5132
41.7763
66.5185
77.6759
87.1168
96.1740
112.3604
129.7620
140.0742
143.9881
178.4105
188.9120
205.7202
212.5587
221.6059
247.0287
259.9789
266.9881
267.9571
280.1214
298.6584
302.0674
329.5177
346.8545
359.7714
394.1394
413.5274
414.3251
442.1388
467.0801
477.5949
489.1250
513.8840
518.2677
550.2204
560.0054
564.5515
570.1377
619.4750
636.9333
700.7661
710.0424
725.8611
731.1501
739.9268
744.1184
769.6274
790.8658
811.5469
814.2208
823.8269
828.7726
852.2949
888.9679
901.4610
910.1372
917.1770
935.7225
950.1802
955.7770
963.7970
985.8118
988.4268
996.6460
1028.6714
1053.2562
1056.0314
1061.1736
1073.1615
1087.6696
1100.9771
1110.4769
1111.6716
1112.1837
1117.5178
1125.3833
1139.3876
1148.5590
1152.9324
1166.8785
1167.8029
1174.8694
1179.7439
1200.8375
1202.4870
1214.0297
1217.5023
1236.5025
1250.3683
1268.5634
1278.3006
1292.5779
1298.0208
1298.2477
1313.0741
1323.4797
1340.4047
1347.0900
1356.6731
1363.2382
1364.9715
1377.9021
1382.9661
1387.2123
1394.1792
1421.8723
1429.6722
1442.8625
1448.5271
1455.3724
1458.1505
1460.8879
1463.6492
1464.5145
1466.1107
1471.4707
1473.5588
1474.7144
1477.9229
1489.2255
1502.6300
1505.8842
1521.4416
1581.6259
1587.0387
1604.6374
1643.2396
2842.5109
2855.5873
2868.6980
2895.0449
2913.4135
2930.8711
2947.9932
2957.1653
2987.7349
2999.4074
3008.4504
3018.0670
3023.2514
3042.5562
3044.6033
3047.6922
3065.6271
3086.4043
3102.8605
3111.4439
3118.5672
3128.5332
3143.0623
3143.9600
3157.4591
3159.9792
3165.8386
3169.3201
3600.3926
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.1621
-1.1963
0.0791
1.2098
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-135.9882
-148.7428
-141.7816
-15.3437
-11.8831
1.2747
Report data
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