GENERAL INFO
Title:
000054017
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/35059
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 19 H 23 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:
1 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1146.55426545
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.0753
-10.2164
0.6630
10.2382
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-86.6125
-77.8489
-131.2206
0.7748
4.7015
-8.9988
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1146.55422342
Eh
Zero-point correction
0.385752
Eh
Thermal correction to Energy
0.411530
Eh
Thermal correction to Enthalpy
0.412474
Eh
Thermal correction to Gibbs Free Energy
0.327557
Eh
Sum of electronic and zero-point Energies
-1146.168471
Eh
Sum of electronic and thermal Energies
-1146.142693
Eh
Sum of electronic and thermal Enthalpies
-1146.141749
Eh
Sum of electronic and thermal Free Energies
-1146.226667
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-14.8410
16.1039
30.9176
35.5825
38.6210
42.9406
60.3088
62.3788
76.2663
86.8389
88.9184
104.0512
123.5578
154.3567
165.7684
175.0504
175.4588
184.6681
206.7917
213.7638
245.4593
247.5135
265.1965
284.0134
285.2119
300.4097
308.6540
337.1536
343.5580
349.2255
373.4030
384.6865
404.3851
405.5308
462.5312
484.6214
564.7074
584.8288
600.4636
608.2040
608.3828
630.2433
664.1111
693.2067
713.3666
740.3100
769.0678
783.7324
790.3799
797.3128
797.5447
804.8292
808.0941
826.1372
842.7919
851.8973
888.8313
968.5598
974.7291
978.2410
1009.4865
1010.2800
1026.0059
1038.7485
1042.0775
1047.4735
1050.4506
1055.3314
1083.0348
1113.2406
1113.7041
1120.9102
1132.1853
1132.4363
1144.1254
1156.1307
1188.8832
1212.1433
1223.5106
1237.4419
1247.6234
1247.7904
1286.0172
1313.0384
1335.1002
1345.2919
1349.6594
1369.8380
1383.5372
1388.5566
1395.6819
1397.6099
1406.5495
1407.4472
1432.5977
1441.6844
1454.1123
1455.2634
1457.4266
1465.4630
1465.7054
1466.0719
1470.0616
1470.3208
1473.1372
1475.1707
1483.6376
1483.9006
1494.2166
1513.4651
1529.5792
1546.8048
1567.0499
1574.9584
1637.4717
3002.5611
3002.6341
3005.1518
3005.5648
3018.2627
3018.6243
3021.1785
3080.3132
3080.7354
3088.5924
3088.8262
3098.8953
3099.0690
3115.4185
3115.6561
3125.2174
3130.9564
3131.2539
3143.9576
3181.5222
3183.1351
3199.8662
3205.0244
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.0473
9.3644
-0.0077
9.3646
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-86.5861
-79.6014
-133.0625
-0.2619
-4.6381
-0.0560
Report data
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