GENERAL INFO
Title:
000117225
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/89678
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 13 H 26 N 2 O 4
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:
-920.248696397
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.6860
-0.0399
-0.0636
0.6901
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-110.5040
-105.3656
-121.5958
1.2811
-19.5211
6.9781
JOB
|
Energies
Energy
Value
Units
SCF Done:
-920.248610849
Eh
Zero-point correction
0.386284
Eh
Thermal correction to Energy
0.407581
Eh
Thermal correction to Enthalpy
0.408526
Eh
Thermal correction to Gibbs Free Energy
0.334734
Eh
Sum of electronic and zero-point Energies
-919.862326
Eh
Sum of electronic and thermal Energies
-919.841029
Eh
Sum of electronic and thermal Enthalpies
-919.840085
Eh
Sum of electronic and thermal Free Energies
-919.913877
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-99.8932
-15.6461
-6.6108
21.3652
36.3084
49.9076
57.5133
61.1395
76.3005
88.3826
108.6012
121.7114
142.4216
150.4158
167.4434
176.0403
217.2569
221.9995
227.5287
248.7871
258.5137
275.2725
280.7990
311.8626
312.9920
320.8613
393.6686
414.3189
481.7299
485.3222
508.9596
516.2290
521.0225
549.0092
596.5553
616.4202
690.5081
698.3772
704.5557
728.7827
765.5319
773.0722
796.7592
798.6484
844.9013
855.0118
881.2784
896.5293
898.3812
906.2000
931.7778
985.6860
998.5879
1003.4022
1019.2823
1036.4885
1056.2651
1057.8862
1074.8535
1079.1631
1084.3161
1100.4272
1115.8838
1142.7464
1164.3527
1167.9897
1213.3175
1218.7447
1222.4712
1228.5082
1245.2468
1268.8599
1284.6209
1288.9869
1290.3277
1301.9292
1308.0420
1340.2314
1343.9202
1352.3476
1359.1267
1362.2064
1373.8084
1388.6812
1392.1553
1404.6130
1459.0690
1465.4032
1466.3480
1467.0347
1471.2050
1473.0142
1475.1048
1476.4582
1481.5403
1485.0258
1487.4070
1488.6765
1491.9907
1525.1822
1587.1748
1682.0853
1687.0609
2958.3554
2961.1039
2966.9255
2971.9065
2975.1686
2983.4687
2984.8818
2997.8991
3000.4858
3004.2378
3010.3164
3014.1944
3018.7957
3035.1184
3041.7984
3068.1755
3071.1067
3073.8306
3075.1855
3080.1357
3082.5805
3100.0912
3126.3205
3547.8022
3559.2792
3717.8558
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.6491
0.2205
0.0718
0.6892
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-108.7113
-106.4374
-122.3424
-2.3454
-15.4427
-13.5370
Report data
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