GENERAL INFO
Title:
000056700
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/36871
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 14 H 18 N 4 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:
-912.489115264
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.5829
1.3695
-0.2126
1.5035
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-80.4067
-111.5935
-119.9200
3.3331
5.3372
0.7668
JOB
|
Energies
Energy
Value
Units
SCF Done:
-912.489124319
Eh
Zero-point correction
0.304239
Eh
Thermal correction to Energy
0.324790
Eh
Thermal correction to Enthalpy
0.325735
Eh
Thermal correction to Gibbs Free Energy
0.250297
Eh
Sum of electronic and zero-point Energies
-912.184885
Eh
Sum of electronic and thermal Energies
-912.164334
Eh
Sum of electronic and thermal Enthalpies
-912.163390
Eh
Sum of electronic and thermal Free Energies
-912.238827
Eh
IR spectrum
Selected frequency:
.... select ....
Base
4.7810
21.6779
28.2978
47.0131
58.3250
69.0306
81.1901
88.3183
91.4060
132.8075
144.5374
160.3158
189.5523
206.0960
234.7935
269.7954
279.3753
284.8887
298.9741
335.2270
345.1518
378.9549
419.3443
454.3930
476.0489
485.6172
537.8801
548.9397
576.6181
598.3513
614.9595
625.6006
661.9011
663.7561
697.8917
716.1720
759.0881
778.8383
809.9717
843.0657
857.3629
867.4304
874.9711
890.8518
912.5216
955.8634
961.4474
968.6598
979.2834
993.9935
1002.2298
1048.6029
1050.0678
1055.9970
1078.7379
1098.6046
1109.0733
1109.6969
1142.8647
1155.5112
1186.0200
1198.3066
1210.5204
1222.8512
1249.5601
1264.7029
1309.3176
1340.9341
1363.1242
1385.9621
1391.5257
1406.0490
1421.0807
1432.4265
1436.2861
1448.5645
1456.7651
1462.5690
1463.4123
1468.0547
1474.1848
1482.4551
1494.5793
1498.3730
1513.3337
1532.8390
1585.9936
1594.3053
1623.8251
1639.1698
2894.8708
2933.3229
2947.7850
2994.5714
2995.2823
3009.7571
3011.3648
3076.3021
3091.6339
3102.1488
3114.8911
3119.6623
3141.4282
3164.9436
3168.4174
3258.9681
3369.7907
3460.4620
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.6227
1.3570
0.1762
1.5035
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-80.3139
-111.9311
-119.7443
-2.3848
5.8593
-0.7941
Report data
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