GENERAL INFO
Title:
000057335
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/35978
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 17 H 24 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:
-996.112219350
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.3717
1.1253
-1.5212
3.0340
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-116.8053
-127.2993
-135.3105
-13.8103
18.1063
-0.4736
JOB
|
Energies
Energy
Value
Units
SCF Done:
-996.112156346
Eh
Zero-point correction
0.385199
Eh
Thermal correction to Energy
0.406583
Eh
Thermal correction to Enthalpy
0.407527
Eh
Thermal correction to Gibbs Free Energy
0.333024
Eh
Sum of electronic and zero-point Energies
-995.726957
Eh
Sum of electronic and thermal Energies
-995.705573
Eh
Sum of electronic and thermal Enthalpies
-995.704629
Eh
Sum of electronic and thermal Free Energies
-995.779132
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-14.3561
15.5290
29.8698
41.9016
57.2053
63.5831
75.0488
89.5136
109.0266
126.1923
134.7712
169.2488
189.3590
212.2109
227.0113
230.3444
249.8747
258.9939
290.6405
309.4330
322.5441
331.8163
353.0059
374.6311
382.1890
398.3005
415.1514
443.8603
471.3383
487.7607
520.0201
548.5333
626.8154
636.9483
668.3362
681.2937
696.0817
714.3186
754.3361
761.8553
789.7045
797.1769
805.5686
826.1997
844.9528
847.4184
854.4192
857.6255
884.1973
887.5763
913.6209
948.7622
958.1178
982.2609
1004.6243
1009.7672
1010.8983
1023.1355
1041.5467
1063.1825
1068.2210
1076.8319
1097.8204
1112.0680
1116.2636
1121.1385
1127.3843
1136.1756
1146.7028
1154.3320
1164.3516
1182.0931
1233.2021
1247.8965
1249.1255
1257.1360
1265.4984
1270.4912
1286.1784
1297.5853
1303.7051
1332.3535
1334.8737
1342.9974
1352.0362
1356.9249
1358.7609
1370.5311
1384.8734
1390.3545
1399.9285
1420.8576
1451.7445
1460.1023
1461.9178
1463.4136
1464.7492
1471.6648
1473.7235
1479.0411
1481.5302
1485.8974
1487.0504
1505.3916
1582.8906
1612.7834
1620.7378
1633.7255
2744.9177
2802.9721
2818.0768
2966.1691
2988.3066
2990.6575
2994.9033
2996.1985
3008.0333
3033.8357
3037.9321
3048.6336
3057.3297
3062.0364
3065.7739
3088.6235
3091.4164
3106.2609
3111.5666
3115.9245
3162.2014
3170.9252
3198.0055
3507.5542
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.4071
-1.3353
-1.2757
3.0339
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-116.2179
-127.1982
-136.0399
-16.3578
-15.3579
-1.0438
Report data
This HTML file