GENERAL INFO
Title:
000065958
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/39793
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 20 H 24 F 1 N 3 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:
-1339.78917952
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
5.9452
5.7024
0.1561
8.2394
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-176.7418
-165.0300
-158.7504
-10.6058
-0.5378
1.3199
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1339.78908970
Eh
Zero-point correction
0.413937
Eh
Thermal correction to Energy
0.441135
Eh
Thermal correction to Enthalpy
0.442079
Eh
Thermal correction to Gibbs Free Energy
0.355175
Eh
Sum of electronic and zero-point Energies
-1339.375153
Eh
Sum of electronic and thermal Energies
-1339.347954
Eh
Sum of electronic and thermal Enthalpies
-1339.347010
Eh
Sum of electronic and thermal Free Energies
-1339.433915
Eh
IR spectrum
Selected frequency:
.... select ....
Base
15.8749
29.9422
34.8975
44.1832
46.3131
59.3737
80.6305
82.9590
94.0975
100.7516
107.0762
134.1674
146.5049
158.3113
166.1595
175.4971
187.5403
199.7696
207.4880
240.4730
243.3624
259.0019
267.6500
271.1701
300.5842
343.4169
348.8852
362.0558
371.7460
374.4358
376.2026
385.6343
409.2227
421.2011
451.3857
455.8356
469.8145
479.1930
520.2954
539.7789
540.9132
567.3968
595.3640
599.0457
603.1866
636.0433
647.1802
663.8952
706.0134
717.3392
750.5730
762.4205
791.8400
795.3441
803.7306
831.3438
842.5728
852.1521
873.5291
878.1330
894.0534
918.6104
930.3242
944.7248
946.5838
954.5589
969.2810
999.2872
1000.6237
1009.1667
1040.2584
1056.3212
1060.1339
1070.6390
1071.9059
1098.2791
1100.2260
1104.4008
1111.6375
1118.3201
1127.9075
1137.4460
1145.7763
1148.4430
1163.7879
1166.5109
1173.1608
1187.5189
1200.0599
1217.7870
1233.6800
1266.4028
1270.9575
1275.3848
1298.8787
1305.2454
1316.0210
1323.8135
1339.2019
1344.6590
1350.3157
1358.7241
1367.4060
1371.6602
1378.0391
1382.1689
1417.9832
1432.9250
1439.5436
1440.3985
1450.0549
1454.5024
1456.2059
1458.4063
1459.8407
1464.5738
1467.0340
1470.0406
1473.3489
1478.1253
1497.5319
1531.7532
1554.1589
1584.9104
1610.0914
1621.9241
2892.9046
2911.7907
2919.4905
2956.2283
2969.4639
2974.5245
2989.4221
3013.8549
3047.7348
3057.7810
3067.5006
3072.0996
3083.6325
3100.3175
3104.3573
3113.5592
3117.0975
3157.4532
3163.3493
3171.5192
3204.1788
3222.8255
3457.4803
3494.1811
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-5.6570
5.8514
1.2868
8.2399
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-176.8530
-165.6022
-160.0383
11.9151
2.5704
-3.2895
Report data
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