GENERAL INFO
Title:
000057291
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/36024
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 15 H 24 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:
-844.816471417
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.8466
-1.6693
-1.3213
3.5546
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-118.5992
-110.0729
-116.4283
-12.2016
-3.0858
-3.1059
JOB
|
Energies
Energy
Value
Units
SCF Done:
-844.816449243
Eh
Zero-point correction
0.366864
Eh
Thermal correction to Energy
0.388143
Eh
Thermal correction to Enthalpy
0.389087
Eh
Thermal correction to Gibbs Free Energy
0.312741
Eh
Sum of electronic and zero-point Energies
-844.449585
Eh
Sum of electronic and thermal Energies
-844.428306
Eh
Sum of electronic and thermal Enthalpies
-844.427362
Eh
Sum of electronic and thermal Free Energies
-844.503709
Eh
IR spectrum
Selected frequency:
.... select ....
Base
17.5886
21.9716
26.1898
31.4510
40.5893
54.4289
73.8180
83.1690
96.6971
120.3940
141.0604
177.1353
189.9581
211.8923
222.4052
226.3577
235.3050
248.8581
287.1521
308.6034
353.1521
389.0974
409.0358
413.9931
425.7262
444.6884
489.9026
502.3545
512.4892
575.8046
608.8605
619.1184
635.2853
691.7164
715.5105
752.8031
758.5607
795.8097
797.5257
802.0756
823.1677
850.9098
889.4549
901.0026
918.7243
933.6942
950.9904
962.8368
971.0126
983.3797
983.6851
993.6900
1013.5904
1021.8777
1074.2945
1076.6560
1084.0912
1087.1822
1096.0138
1114.2168
1124.6113
1152.5058
1164.3040
1167.9932
1179.4160
1195.1844
1216.0219
1219.2915
1239.6965
1263.4400
1283.1386
1293.3886
1309.3067
1318.0593
1341.1821
1359.6922
1362.3601
1369.3405
1376.0164
1383.0453
1385.8276
1388.6613
1389.6640
1443.3736
1446.3116
1456.7239
1465.1062
1465.6625
1468.1182
1471.6389
1473.8200
1477.5891
1480.3486
1483.9120
1485.5936
1492.2079
1592.6890
1611.4011
1622.9477
2781.8617
2827.6123
2847.2214
2968.2369
2983.4408
2984.7558
2989.1875
3018.6556
3026.5324
3036.2918
3041.6020
3044.1086
3073.2925
3076.2467
3085.8224
3095.3701
3100.3527
3104.7668
3129.6009
3137.8249
3155.6605
3163.6429
3173.2224
3530.7206
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.7981
-2.0776
-0.6981
3.5544
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-116.6737
-117.6087
-109.5080
8.9876
8.3184
1.5458
Report data
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