GENERAL INFO
Title:
000113499
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/87576
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 14 H 25 N 7 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:
-1231.13599563
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.0299
1.1031
-0.7164
1.3157
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-232.2635
-161.2800
-156.2589
-4.5310
-0.6429
1.2868
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1231.13595346
Eh
Zero-point correction
0.410941
Eh
Thermal correction to Energy
0.436966
Eh
Thermal correction to Enthalpy
0.437910
Eh
Thermal correction to Gibbs Free Energy
0.347860
Eh
Sum of electronic and zero-point Energies
-1230.725012
Eh
Sum of electronic and thermal Energies
-1230.698987
Eh
Sum of electronic and thermal Enthalpies
-1230.698043
Eh
Sum of electronic and thermal Free Energies
-1230.788094
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-6.3736
11.0860
13.2281
18.5196
26.7609
35.1904
38.1089
44.5342
54.0437
79.1495
84.6327
95.7818
112.6427
125.1765
127.2676
138.7973
157.3511
162.6455
169.9993
189.6655
191.1793
219.2454
251.6247
276.3596
278.0504
280.5210
335.1609
357.4947
373.9466
412.5621
433.0439
496.7930
499.7780
538.5786
539.2828
555.2670
556.9113
599.0355
606.2056
657.3536
658.4038
671.1916
672.2439
687.2280
689.1151
695.8433
714.4795
714.5944
792.4867
793.0432
810.2155
814.7183
816.8410
826.4156
875.4006
875.6579
985.2338
991.0742
992.8677
1000.8203
1015.5044
1021.9550
1043.2936
1047.2452
1050.7289
1064.6635
1079.8787
1092.7626
1100.3531
1121.9938
1130.8285
1143.6467
1145.8136
1154.3866
1156.9147
1159.3484
1162.9977
1198.1825
1217.5248
1230.2532
1238.8532
1241.3136
1257.9512
1260.9697
1270.9224
1275.2612
1276.1943
1277.0407
1283.6406
1294.1987
1303.8130
1307.9851
1308.0218
1313.1957
1329.4201
1345.2022
1364.5642
1378.8589
1392.1402
1396.5622
1397.9583
1406.4394
1450.9324
1454.2072
1457.2792
1459.6580
1463.4487
1464.3155
1466.3846
1477.7729
1483.4578
1488.5044
1494.2208
1496.6746
1499.3060
1684.0490
1684.1580
1710.9100
1711.2872
2831.8234
2845.0601
2884.5897
2885.5903
2888.1641
2907.1254
2977.6815
2989.5366
2989.9897
3000.1195
3001.2098
3002.4102
3003.3304
3005.0023
3024.8882
3040.8298
3041.3611
3041.5065
3066.9862
3069.3194
3422.3089
3423.3706
3425.9372
3593.7739
3594.1303
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.0305
-1.1708
-0.5991
1.3156
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-232.2611
-161.4977
-156.1633
-4.4766
1.1192
-0.8560
Report data
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