GENERAL INFO
Title:
000064464
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/40030
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 15 H 25 N 4 O 2 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:
-1295.89855570
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.3882
-1.8130
3.3098
4.0210
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-122.6919
-127.9945
-148.1805
0.2273
5.5631
-2.6719
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1295.89837792
Eh
Zero-point correction
0.393869
Eh
Thermal correction to Energy
0.415247
Eh
Thermal correction to Enthalpy
0.416191
Eh
Thermal correction to Gibbs Free Energy
0.342052
Eh
Sum of electronic and zero-point Energies
-1295.504509
Eh
Sum of electronic and thermal Energies
-1295.483131
Eh
Sum of electronic and thermal Enthalpies
-1295.482187
Eh
Sum of electronic and thermal Free Energies
-1295.556326
Eh
IR spectrum
Selected frequency:
.... select ....
Base
16.2759
27.7643
39.0107
43.2573
48.6602
85.7722
104.8553
118.5786
136.8978
151.8542
179.6437
189.8276
205.2075
254.1804
266.6686
287.2816
298.8608
310.2378
342.5498
357.0444
374.6220
384.9523
391.4529
396.6024
414.1191
417.6227
430.7703
444.5680
455.6907
500.9145
556.5097
605.6413
610.2344
637.7485
640.3947
702.3540
708.3154
739.6060
767.5485
773.3619
789.6808
804.6293
807.3716
808.7973
815.4433
823.6261
873.1801
875.5383
880.5756
882.2790
886.7571
915.1600
939.2367
947.6465
972.1901
974.8270
985.5666
993.1694
1001.0369
1010.0870
1023.9645
1045.8979
1047.3632
1049.0975
1075.6912
1081.1966
1096.0753
1102.0785
1105.2968
1106.5783
1110.2927
1111.1644
1116.3486
1117.1721
1126.9438
1133.7867
1151.5779
1163.0211
1179.3150
1186.8453
1202.3345
1237.5998
1241.8008
1262.6861
1272.0712
1285.4809
1287.5876
1289.5197
1298.4115
1311.0165
1311.5399
1323.7425
1340.3305
1342.6176
1353.0463
1355.1779
1358.3303
1374.2127
1452.4370
1453.2168
1456.4345
1458.7115
1463.0613
1468.3062
1469.9385
1470.3384
1477.5574
1481.3714
1487.7743
1615.3002
2948.4235
2964.6557
2965.9038
2967.9265
2976.6176
2980.5538
2996.2586
2998.0315
3008.0372
3009.5589
3023.2775
3024.6693
3031.6929
3057.1093
3061.6230
3075.9159
3077.0936
3081.5647
3084.2356
3183.4975
3183.5626
3200.2464
3200.7701
3518.2463
3532.9357
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.3031
-2.2409
-3.0736
4.0208
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-122.2142
-127.8804
-148.1754
-0.2386
5.0674
0.0211
Report data
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