GENERAL INFO
Title:
000113396
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/87634
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 13 H 16 N 4 O 1
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:
-798.112616055
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.2961
-0.0302
2.6941
2.7105
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-94.6724
-93.7831
-108.5609
6.8695
-10.1759
6.1435
JOB
|
Energies
Energy
Value
Units
SCF Done:
-798.112648346
Eh
Zero-point correction
0.273114
Eh
Thermal correction to Energy
0.290244
Eh
Thermal correction to Enthalpy
0.291188
Eh
Thermal correction to Gibbs Free Energy
0.225585
Eh
Sum of electronic and zero-point Energies
-797.839535
Eh
Sum of electronic and thermal Energies
-797.822404
Eh
Sum of electronic and thermal Enthalpies
-797.821460
Eh
Sum of electronic and thermal Free Energies
-797.887063
Eh
IR spectrum
Selected frequency:
.... select ....
Base
14.1553
21.8052
37.0728
56.3620
92.8862
107.3035
115.6232
126.7767
143.2662
181.2987
206.1281
251.6749
291.0187
309.7753
324.7865
368.7868
383.5858
405.9550
437.4157
451.9913
463.9429
500.1352
518.6002
547.3097
608.7358
628.5496
640.8480
666.1467
692.0014
714.0283
716.4939
784.0754
804.1442
843.6372
855.5814
886.4963
912.0892
919.4996
944.1853
955.0626
984.9547
987.8313
988.8073
1001.7346
1015.6518
1037.6303
1076.3676
1081.7779
1095.4400
1124.8435
1128.2529
1150.5809
1164.8620
1170.6400
1179.1393
1202.9785
1219.9092
1237.4085
1243.1586
1293.5771
1306.1412
1329.6318
1336.9500
1389.2723
1389.6542
1397.5664
1407.1203
1424.4259
1436.2395
1443.2048
1450.3286
1464.8723
1468.7034
1482.7943
1491.3161
1506.1146
1587.0464
1601.6580
1603.5443
1690.3883
2930.5315
2970.6590
2976.3477
2977.2404
3051.2348
3057.8783
3059.4701
3121.8616
3122.8057
3127.2795
3139.4028
3151.3170
3152.7964
3164.5083
3171.4004
3186.5726
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.3991
-0.3252
-2.6607
2.7100
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-93.3359
-96.2509
-107.5217
-7.6239
-8.1504
-8.3603
Report data
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