GENERAL INFO
Title:
000110866
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/88800
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 19 H 20 N 4 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:
-1254.22087097
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.5323
1.6623
0.3677
3.0513
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-119.5727
-166.0843
-157.2610
-4.8567
9.8996
-10.9609
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1254.22086848
Eh
Zero-point correction
0.358644
Eh
Thermal correction to Energy
0.385007
Eh
Thermal correction to Enthalpy
0.385951
Eh
Thermal correction to Gibbs Free Energy
0.298958
Eh
Sum of electronic and zero-point Energies
-1253.862224
Eh
Sum of electronic and thermal Energies
-1253.835862
Eh
Sum of electronic and thermal Enthalpies
-1253.834918
Eh
Sum of electronic and thermal Free Energies
-1253.921910
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-13.8444
16.4871
18.6904
39.1839
41.5180
43.7320
54.5516
56.0668
63.0089
67.3546
87.3968
92.3915
123.3983
148.6511
163.8112
168.0925
179.0085
184.8797
199.0186
211.4804
221.2526
245.2004
270.0934
289.7412
305.7318
317.9133
324.2570
354.6468
362.6793
377.0483
402.6639
414.4055
446.4393
451.0979
454.3740
465.3717
494.7810
507.0705
544.4725
551.4112
560.2780
578.4399
625.1322
657.0557
667.5113
681.7432
688.2867
711.3310
720.1763
733.4426
733.7067
750.5647
764.6888
824.2171
838.3006
846.7707
873.1404
886.7520
905.7626
910.3430
919.8513
936.9129
948.9405
972.3582
979.9341
985.3233
1001.9084
1007.6589
1019.4651
1029.8846
1046.1044
1049.5130
1049.9189
1067.4366
1114.5713
1148.4190
1165.1359
1176.6349
1183.9271
1190.9886
1207.9781
1224.9158
1230.8317
1240.4518
1270.3786
1282.2502
1287.1427
1293.4801
1343.4065
1367.7333
1370.1293
1372.9622
1397.3730
1402.3759
1409.4964
1414.6125
1418.7743
1434.8576
1439.0123
1446.3909
1466.4088
1468.9600
1471.3975
1471.5970
1475.0099
1479.5274
1484.1675
1505.9661
1520.7229
1564.8042
1597.4580
1614.2147
1621.4188
1626.2467
1631.5788
2933.7608
2968.2178
2973.8998
2983.9647
2984.8049
3044.4899
3053.8786
3062.9597
3069.5066
3083.4108
3088.0911
3096.3867
3116.3459
3126.7918
3129.0484
3136.7959
3164.6283
3170.2404
3193.1872
3480.3241
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.6034
-1.5742
0.2356
3.0515
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-119.5535
-167.0678
-155.9253
-2.5230
-11.7704
10.4485
Report data
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