GENERAL INFO
Title:
000058419
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/35372
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 15 H 29 N 4 O 4 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:
-1448.48552407
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.4061
-0.7130
2.0265
2.1863
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-130.8222
-144.5789
-156.4600
-2.3359
-8.9897
7.0251
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1448.48540556
Eh
Zero-point correction
0.438051
Eh
Thermal correction to Energy
0.466189
Eh
Thermal correction to Enthalpy
0.467133
Eh
Thermal correction to Gibbs Free Energy
0.377296
Eh
Sum of electronic and zero-point Energies
-1448.047354
Eh
Sum of electronic and thermal Energies
-1448.019217
Eh
Sum of electronic and thermal Enthalpies
-1448.018273
Eh
Sum of electronic and thermal Free Energies
-1448.108110
Eh
IR spectrum
Selected frequency:
.... select ....
Base
7.7905
20.5541
26.7102
37.0526
38.9257
59.4902
71.9305
86.0935
95.6345
104.9604
117.7020
128.1499
143.2742
156.5608
166.5174
178.9530
185.8607
196.2424
202.5123
218.1720
251.7266
262.7716
272.7166
279.0834
280.8026
297.0530
303.1751
313.3559
315.5152
326.7443
339.7062
341.6940
352.6246
384.1520
390.5659
400.1888
408.6504
441.8708
463.3950
473.0137
517.0597
526.9688
559.9367
585.7648
596.9753
636.9621
648.1615
689.3223
716.5152
768.8476
785.2290
789.1253
794.8611
807.5664
814.4196
829.7269
859.5182
863.8810
878.4739
888.1848
899.3560
911.2903
918.6199
930.2921
947.0769
957.9587
969.2265
977.4808
993.9380
995.6052
1000.8207
1004.0792
1008.1162
1028.2806
1033.7069
1075.9211
1081.2098
1088.4499
1109.9993
1114.2672
1119.9087
1120.5305
1128.1564
1131.0784
1144.2725
1153.1908
1156.2454
1161.8671
1163.5632
1170.3998
1207.3750
1215.3361
1235.8593
1236.4028
1239.5924
1242.5449
1273.9645
1289.8396
1316.5341
1342.1016
1352.6862
1364.6054
1368.7094
1383.9306
1387.5520
1395.7173
1411.5946
1440.4345
1449.5934
1454.2053
1455.2947
1459.8270
1465.5086
1470.7907
1470.9214
1472.0346
1474.5226
1477.0908
1479.0228
1485.9943
1491.1264
1493.1224
1498.5157
1641.0761
2970.6917
2981.8330
2982.1435
2986.1953
2993.5927
3002.0661
3004.8790
3046.4851
3064.2731
3067.7798
3072.9099
3076.2263
3077.8168
3077.9433
3079.1805
3082.8883
3085.3831
3087.7981
3088.7945
3090.8998
3092.1169
3095.4923
3098.9892
3116.7556
3186.5462
3187.7100
3203.9393
3204.8965
3538.2703
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.3873
-0.1259
-2.1476
2.1859
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-130.8020
-141.5642
-159.4441
5.4212
7.5448
0.4673
Report data
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