GENERAL INFO
Title:
000119575
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/90465
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 20 H 29 N 5 O 4
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:
-1352.46663651
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-7.1045
-3.8270
0.2742
8.0743
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-108.3755
-162.9600
-175.5405
-0.1147
-1.5399
-1.6115
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1352.46660920
Eh
Zero-point correction
0.475478
Eh
Thermal correction to Energy
0.505040
Eh
Thermal correction to Enthalpy
0.505985
Eh
Thermal correction to Gibbs Free Energy
0.410883
Eh
Sum of electronic and zero-point Energies
-1351.991131
Eh
Sum of electronic and thermal Energies
-1351.961569
Eh
Sum of electronic and thermal Enthalpies
-1351.960625
Eh
Sum of electronic and thermal Free Energies
-1352.055726
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-57.9022
-13.7233
15.1539
15.3997
26.7888
28.6463
33.0451
40.8598
49.4260
61.5800
72.6226
76.1724
84.6876
96.6849
110.4468
121.2685
129.2283
145.9106
155.8991
178.3127
192.0597
220.9406
233.6272
237.9977
246.3454
253.6823
273.0063
282.1928
289.5519
306.0654
307.7647
310.5604
325.3531
351.2572
356.1280
361.5167
384.3121
392.1798
421.6929
446.5214
475.4987
532.7090
562.3187
568.0728
574.5738
599.0525
603.6946
613.9000
632.8755
643.8801
685.2074
694.4564
715.5779
720.3121
725.9317
746.9163
749.1396
760.8497
761.5353
782.3672
785.1162
802.3579
815.2789
838.6133
840.9378
876.3345
876.6532
884.4303
886.2082
894.7315
928.2172
942.8505
952.5895
983.9842
988.8673
997.1036
1016.7494
1028.7682
1030.1993
1045.8758
1053.1494
1062.4073
1084.1328
1088.2048
1097.0159
1111.0955
1112.8363
1139.6437
1152.5392
1160.5094
1165.4677
1181.4200
1198.1678
1200.8051
1209.0116
1238.0971
1245.6411
1256.6352
1258.5084
1269.7654
1271.8327
1286.9387
1304.0303
1314.4150
1333.5520
1341.6428
1344.9179
1355.3977
1369.7066
1378.7902
1379.9053
1391.6436
1409.8437
1417.7953
1421.6089
1440.5477
1440.8513
1453.5193
1458.6104
1460.2036
1465.8414
1467.2967
1467.5180
1469.9651
1471.2583
1474.4699
1478.1203
1480.0745
1483.1813
1485.9404
1489.6941
1500.7579
1511.9865
1557.0541
1570.3518
1580.9457
1596.2034
1610.2070
1645.9307
2861.4412
2869.9144
2884.5102
2974.3552
2980.5658
2988.1036
2990.6694
2991.0265
3002.6806
3019.2709
3032.6411
3036.0550
3047.5084
3051.4165
3073.0620
3074.9679
3075.7205
3079.8752
3088.1167
3092.3106
3097.8567
3137.1670
3218.9067
3223.8167
3249.4656
3263.2506
3404.3097
3493.0137
3541.4861
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-7.4218
-3.1730
0.2050
8.0742
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-105.1556
-162.5866
-175.5991
-4.3744
-1.5381
-1.2065
Report data
This HTML file