GENERAL INFO
Title:
000109298
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/85435
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 12 H 27 N 3 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:
-787.080384495
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.8173
3.0754
-0.2453
3.1916
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-130.5545
-105.1357
-107.3015
-1.5916
-13.6756
-1.5411
JOB
|
Energies
Energy
Value
Units
SCF Done:
-787.080399607
Eh
Zero-point correction
0.389323
Eh
Thermal correction to Energy
0.409944
Eh
Thermal correction to Enthalpy
0.410888
Eh
Thermal correction to Gibbs Free Energy
0.337463
Eh
Sum of electronic and zero-point Energies
-786.691076
Eh
Sum of electronic and thermal Energies
-786.670456
Eh
Sum of electronic and thermal Enthalpies
-786.669512
Eh
Sum of electronic and thermal Free Energies
-786.742936
Eh
IR spectrum
Selected frequency:
.... select ....
Base
16.8480
21.6454
34.6719
38.3075
49.9346
70.7256
91.5898
106.8213
119.3237
163.2949
180.8729
195.7416
209.7382
224.3983
244.6962
248.9376
277.1199
288.7445
304.0308
321.5346
331.8383
345.4767
373.0650
399.7775
409.7153
426.6978
438.1301
471.7857
476.4682
495.8659
541.9358
627.9619
683.6142
764.2899
794.7538
810.0760
821.3185
839.5780
846.6405
895.3953
910.5806
917.7272
924.9971
947.2120
1002.5645
1013.3612
1021.1439
1027.6310
1050.5326
1058.5804
1064.1259
1075.4617
1091.8985
1096.4905
1108.3613
1120.3656
1131.5100
1141.8499
1148.6324
1152.3006
1158.6023
1186.2893
1197.5751
1204.4040
1231.5829
1240.4989
1250.6712
1257.6127
1269.5088
1285.0734
1288.8705
1295.4332
1307.3787
1323.6029
1326.4714
1334.2340
1343.3854
1361.3129
1369.1979
1371.0346
1371.9238
1374.8182
1380.8209
1390.2523
1395.8122
1403.4188
1451.0774
1451.6376
1457.9850
1458.8962
1461.4519
1462.2092
1464.4877
1468.5606
1472.7487
1473.5865
1474.9454
1480.2063
1495.9467
2814.2881
2850.9742
2858.0740
2866.3708
2871.3379
2877.7643
2887.8592
2895.1650
2909.6272
2968.8125
2991.5301
2994.4524
2995.0782
3020.6092
3023.1567
3025.8986
3030.1830
3038.7203
3044.1012
3047.8528
3072.1195
3095.2043
3098.9275
3106.3499
3422.3732
3539.9906
3544.2150
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.7660
3.0759
-0.3721
3.1916
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-130.1485
-105.0380
-107.5888
-1.8348
-13.9524
-1.4605
Report data
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