GENERAL INFO
Title:
000064234
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/40145
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 17 H 28 N 2 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:
-923.341488160
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.9014
2.9520
0.5210
4.1717
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-141.9963
-125.6490
-126.9704
-4.5150
1.2085
2.5217
JOB
|
Energies
Energy
Value
Units
SCF Done:
-923.341545482
Eh
Zero-point correction
0.432354
Eh
Thermal correction to Energy
0.451226
Eh
Thermal correction to Enthalpy
0.452170
Eh
Thermal correction to Gibbs Free Energy
0.384022
Eh
Sum of electronic and zero-point Energies
-922.909192
Eh
Sum of electronic and thermal Energies
-922.890320
Eh
Sum of electronic and thermal Enthalpies
-922.889376
Eh
Sum of electronic and thermal Free Energies
-922.957524
Eh
IR spectrum
Selected frequency:
.... select ....
Base
15.4507
26.9730
41.2759
71.2317
84.2832
101.1893
111.2414
163.2385
189.7575
235.7549
251.9868
262.7871
276.1322
303.3417
309.5461
355.2546
381.6613
388.4330
392.9989
395.6376
403.5278
432.2598
438.9387
445.1953
452.5640
471.0998
519.2444
550.8815
593.9409
634.1621
638.8745
643.8585
695.3597
727.8648
769.0184
772.2099
802.9181
808.1948
811.0692
821.0131
841.5790
872.2251
875.0869
886.9346
898.2077
902.0420
939.5728
941.2294
957.7210
976.3828
980.4836
989.8894
999.0307
1027.6871
1037.4240
1044.6516
1049.3581
1050.6824
1052.7049
1056.6762
1084.8653
1094.9413
1101.4486
1104.2912
1104.4494
1106.4203
1108.5782
1119.9651
1135.2003
1146.7543
1182.9788
1185.3774
1189.4745
1197.3295
1218.1383
1239.9649
1263.0919
1266.3162
1272.0784
1283.7015
1287.2218
1289.3906
1291.7485
1296.6591
1300.5922
1309.5814
1310.9423
1321.8024
1322.2628
1330.6199
1341.0119
1342.8862
1345.2344
1351.7754
1356.9627
1359.3227
1363.1216
1371.4845
1388.3726
1443.4609
1443.9462
1450.8524
1452.0346
1452.3933
1454.1025
1458.8948
1462.7278
1467.8440
1472.1776
1475.4900
1480.4328
1490.4090
1609.2071
2848.8164
2852.1999
2869.4089
2948.2083
2953.1301
2958.1185
2963.0860
2963.9642
2968.0520
2976.2565
2980.0183
2983.6717
2995.8174
2997.0454
3007.0686
3008.4890
3021.8511
3023.8299
3029.3490
3031.5754
3032.8577
3037.4435
3054.8218
3057.6019
3062.5418
3079.2274
3083.2165
3523.3147
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.8719
3.0129
0.2788
4.1717
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-141.6315
-124.3750
-128.1360
4.1110
2.4308
-1.7380
Report data
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