GENERAL INFO
Title:
000056706
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/36385
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 20 H 27 N 3 O 4
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:
-1241.92407331
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
8.5479
1.3868
-0.2395
8.6629
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-139.5302
-157.1132
-155.2096
-13.9488
-2.6829
10.2023
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1241.92408436
Eh
Zero-point correction
0.442511
Eh
Thermal correction to Energy
0.470644
Eh
Thermal correction to Enthalpy
0.471588
Eh
Thermal correction to Gibbs Free Energy
0.380502
Eh
Sum of electronic and zero-point Energies
-1241.481574
Eh
Sum of electronic and thermal Energies
-1241.453440
Eh
Sum of electronic and thermal Enthalpies
-1241.452496
Eh
Sum of electronic and thermal Free Energies
-1241.543583
Eh
IR spectrum
Selected frequency:
.... select ....
Base
5.5840
12.9938
22.2634
33.7317
42.1671
52.4547
57.3159
67.9913
90.6538
101.4956
113.5902
133.6081
142.7030
151.0831
183.4217
187.2813
203.6255
209.0502
218.1914
236.4132
247.3788
254.6959
270.6167
285.9381
291.0824
293.9599
300.2759
312.4594
334.1851
343.5801
346.0403
365.8790
390.1227
404.7168
408.1637
431.7389
440.0510
513.5759
514.1315
528.4654
533.2588
560.4512
575.8461
591.9013
596.0016
599.2224
606.8848
642.4328
682.2436
687.9899
713.5868
728.0330
739.3453
756.9772
761.5219
773.9948
787.0604
793.8065
821.4394
847.8588
849.3972
874.1043
895.2140
901.0599
905.1725
915.9660
922.9368
939.2096
950.0270
965.5691
976.2134
986.3310
998.1609
1004.9992
1005.5746
1008.1875
1036.1981
1041.0654
1060.6840
1091.7339
1107.0964
1125.1763
1138.4428
1151.0902
1155.3460
1163.2106
1176.2702
1179.5930
1194.5925
1208.6807
1219.6497
1231.2856
1267.4529
1269.4287
1282.7177
1287.1416
1298.0768
1323.1438
1325.3526
1342.8589
1352.4158
1357.8939
1361.4127
1370.4659
1372.5678
1378.9036
1379.7169
1405.2983
1427.0271
1451.1878
1452.0751
1454.0123
1456.1872
1458.5743
1459.9324
1466.5611
1471.1709
1474.7349
1475.1054
1478.5249
1492.0963
1502.0068
1519.5951
1563.4198
1581.5118
1591.1276
1601.6414
1638.6417
1641.5924
2965.8933
2968.3172
2973.5753
2980.5576
2981.9932
3007.9169
3024.8450
3045.5315
3059.2350
3061.6451
3069.4148
3076.0223
3079.9300
3080.3453
3091.7484
3094.7764
3096.8079
3102.4276
3136.0221
3141.8897
3149.3566
3164.6130
3181.9610
3406.3160
3475.3996
3529.3829
3541.3947
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-8.4998
-1.0982
-1.2590
8.6624
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-140.3645
-158.8673
-150.5750
-11.9708
6.9293
-11.3689
Report data
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