GENERAL INFO
Title:
000058848
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/38094
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 13 H 18 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:
-765.050597074
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.8056
-3.9905
-0.1455
4.8802
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-122.6347
-96.4145
-104.2056
-2.7697
-8.3616
4.2643
JOB
|
Energies
Energy
Value
Units
SCF Done:
-765.050681468
Eh
Zero-point correction
0.285649
Eh
Thermal correction to Energy
0.304170
Eh
Thermal correction to Enthalpy
0.305114
Eh
Thermal correction to Gibbs Free Energy
0.239331
Eh
Sum of electronic and zero-point Energies
-764.765033
Eh
Sum of electronic and thermal Energies
-764.746512
Eh
Sum of electronic and thermal Enthalpies
-764.745567
Eh
Sum of electronic and thermal Free Energies
-764.811351
Eh
IR spectrum
Selected frequency:
.... select ....
Base
31.2488
57.7253
64.5520
81.4383
93.7795
113.4798
121.2265
132.9825
156.2863
178.1731
195.5813
205.8551
225.5092
241.0026
243.8485
271.6115
286.1961
306.3563
316.7982
359.7354
389.0660
407.9804
425.1769
440.3823
497.0339
524.1964
538.0876
575.6731
592.0848
651.5504
668.5901
765.9057
776.7320
798.1161
814.1002
822.5965
851.1077
878.3870
891.5213
910.5285
924.9581
952.0146
976.0196
1009.1272
1025.0548
1038.7948
1071.8693
1087.2703
1106.4565
1113.7276
1122.9499
1131.3263
1140.8624
1172.9940
1197.2740
1213.1214
1242.4465
1258.4321
1295.3255
1307.1316
1327.4462
1332.0965
1340.7260
1347.7127
1358.2489
1381.4478
1383.2605
1391.6700
1402.7325
1451.0554
1460.2822
1461.7054
1466.5136
1468.4091
1470.4108
1478.5136
1489.8777
1497.8179
1592.4237
2175.8176
2182.8839
2880.2448
2956.2948
2960.3310
2990.5613
2992.4439
2993.1714
2997.5116
3000.9325
3039.3981
3060.0711
3065.8312
3083.0103
3091.9706
3095.8348
3099.8652
3106.2690
3107.3085
3113.8446
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.0140
-4.4440
-0.1136
4.8804
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-121.9274
-98.3917
-103.9716
8.5743
-8.1599
-2.6195
Report data
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