GENERAL INFO
Title:
000055999
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/36804
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 18 H 20 N 6 O 2
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:
-1175.30851452
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
5.1120
2.5180
3.1641
6.5180
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-123.2716
-141.0915
-155.9054
-42.4432
-21.5802
-6.8016
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1175.30855504
Eh
Zero-point correction
0.359611
Eh
Thermal correction to Energy
0.384349
Eh
Thermal correction to Enthalpy
0.385293
Eh
Thermal correction to Gibbs Free Energy
0.302587
Eh
Sum of electronic and zero-point Energies
-1174.948944
Eh
Sum of electronic and thermal Energies
-1174.924206
Eh
Sum of electronic and thermal Enthalpies
-1174.923262
Eh
Sum of electronic and thermal Free Energies
-1175.005968
Eh
IR spectrum
Selected frequency:
.... select ....
Base
9.4569
23.5195
39.2329
41.3512
47.1167
66.7096
75.9675
105.0115
109.1956
122.9165
124.9587
163.3585
177.5169
179.8828
186.9585
190.8272
210.5908
226.3308
234.0972
266.4437
285.6209
286.4043
297.3081
326.5067
346.5200
359.3461
378.6150
392.4170
401.5041
435.2565
447.4953
464.7615
479.3370
491.6408
498.1196
529.3390
545.5669
561.9406
601.0039
617.6427
628.4781
636.1143
646.3749
690.6375
701.4503
722.1281
729.6929
747.7025
754.1451
796.3753
812.8539
829.0239
852.3764
864.1608
889.1859
897.9730
900.5283
932.3443
935.2886
935.7121
960.5805
971.6244
982.5231
1000.3029
1044.5147
1057.2712
1103.9761
1108.6179
1110.4720
1117.8200
1145.2275
1153.1169
1157.0525
1164.8674
1207.2748
1218.4014
1230.7537
1239.6338
1247.7433
1254.0831
1275.7100
1291.6863
1306.0702
1332.2935
1339.8508
1349.3217
1358.1791
1379.8293
1394.9085
1397.1959
1418.9075
1431.8957
1434.7108
1440.7368
1452.3629
1459.2333
1464.2732
1464.3952
1477.5375
1478.3137
1481.1574
1488.9023
1490.0972
1496.8976
1499.5209
1505.4491
1520.2272
1523.4772
1542.9317
1621.1288
1639.5245
1651.8403
2939.8090
2948.3760
2952.5225
2955.4314
2984.7494
3002.6070
3016.7521
3019.7940
3020.6123
3077.1292
3092.3364
3100.9005
3110.9188
3119.3056
3147.6174
3148.3719
3172.1891
3180.1243
3203.4274
3523.2588
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
5.0010
2.3171
3.4777
6.5171
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-118.9527
-142.4487
-157.8239
-38.6616
-25.4518
-6.2072
Report data
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