GENERAL INFO
Title:
000068669
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/43353
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 12 H 19 N 8 O 1 P 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:
-1321.69346854
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.0955
-1.9573
0.4015
3.6843
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-160.2448
-111.0788
-128.3239
16.8943
-2.1806
1.2508
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1321.69343869
Eh
Zero-point correction
0.319527
Eh
Thermal correction to Energy
0.342893
Eh
Thermal correction to Enthalpy
0.343837
Eh
Thermal correction to Gibbs Free Energy
0.264988
Eh
Sum of electronic and zero-point Energies
-1321.373911
Eh
Sum of electronic and thermal Energies
-1321.350546
Eh
Sum of electronic and thermal Enthalpies
-1321.349602
Eh
Sum of electronic and thermal Free Energies
-1321.428450
Eh
IR spectrum
Selected frequency:
.... select ....
Base
22.9013
27.2475
35.8173
48.2879
56.9228
57.7916
88.3860
103.4012
105.2344
134.2066
138.6508
144.5956
160.2708
167.9730
181.2531
189.7581
206.5828
221.1089
228.1024
235.3089
263.0193
280.5516
305.3991
339.7336
351.5787
359.6795
378.9014
429.2537
460.3205
476.2393
480.1774
486.5574
554.1668
575.0312
587.1888
619.1409
651.6510
658.6624
710.3103
738.3867
776.0480
782.1597
787.2778
794.0601
801.1661
807.3357
808.6010
820.0284
875.4643
879.7939
884.7647
984.7788
988.8542
992.5060
1011.2440
1029.9123
1047.2456
1060.3082
1070.6468
1076.9891
1100.3809
1101.2492
1106.6855
1107.7526
1111.0203
1114.1240
1117.3035
1149.3326
1151.0168
1154.0799
1195.3734
1229.0881
1236.6752
1239.9084
1242.5861
1277.0543
1295.0281
1306.6868
1361.1291
1377.2872
1400.4514
1413.9423
1419.6513
1425.6327
1450.9463
1458.7702
1461.4829
1466.5400
1469.0275
1471.2193
1474.5984
1475.1304
1486.2681
1493.9121
1496.9487
1535.9521
1555.9970
1602.4520
2947.4516
2955.8252
2976.3891
3014.2052
3021.9207
3058.4215
3075.6689
3079.2324
3082.2195
3085.6326
3100.3291
3118.6334
3121.4976
3183.8552
3184.9596
3200.3328
3201.6024
3217.7736
3558.6544
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.9803
-2.0660
-0.6472
3.6837
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-159.5446
-112.6136
-128.8503
-19.1520
-4.6886
-2.1193
Report data
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