GENERAL INFO
Title:
2a
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/194805
Program:
Gaussian 16 ES64L-G16RevA.03
Author:
Deng, Chao
Formula:
C19H25NO3PRh
Calculation type:
Geometry optimization Minimum
Method(s):
RM06
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:
-1469.70314314
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.5709
-2.8037
5.1624
5.9023
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-162.7382
-166.8144
-161.7184
-2.3786
0.3314
14.0938
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1469.70314314
Eh
Zero-point correction
0.409102
Eh
Thermal correction to Energy
0.434654
Eh
Thermal correction to Enthalpy
0.435599
Eh
Thermal correction to Gibbs Free Energy
0.353582
Eh
Sum of electronic and zero-point Energies
-1469.294041
Eh
Sum of electronic and thermal Energies
-1469.268489
Eh
Sum of electronic and thermal Enthalpies
-1469.267544
Eh
Sum of electronic and thermal Free Energies
-1469.349561
Eh
IR spectrum
Selected frequency:
.... select ....
Base
20.5355
38.3354
45.3826
55.4294
57.2734
61.5575
79.0549
106.4982
110.0229
120.5015
156.8022
163.2135
169.9872
179.7593
196.5406
202.1985
221.5440
228.8344
230.5012
244.1971
249.4483
259.7219
271.1705
274.0722
299.2713
313.1712
336.3823
357.8746
368.3747
418.2835
440.3241
451.9525
461.0954
472.7964
502.5773
559.8002
564.9649
574.9017
580.3575
597.7300
606.9717
647.3349
682.0008
697.5203
700.5462
713.4580
717.6873
738.6935
760.1341
770.0772
772.9576
780.4775
798.9102
823.2147
836.3346
853.4140
857.9339
864.5920
871.7571
877.1541
883.0920
884.8659
885.9297
909.0579
921.7580
951.7472
973.0486
987.3044
991.7369
997.0580
998.4203
1014.2384
1016.8352
1032.3571
1050.7105
1055.3508
1092.4695
1095.9215
1105.8098
1138.5929
1168.5615
1170.4478
1184.3629
1202.6440
1211.5104
1236.1118
1236.7389
1244.2144
1259.5189
1274.3659
1295.6387
1321.6323
1325.1961
1328.3739
1336.6015
1342.4266
1370.0137
1376.5202
1381.3821
1394.7865
1412.1217
1415.6444
1421.1666
1435.2654
1451.1838
1459.6339
1468.6214
1469.2255
1472.0122
1485.2059
1488.9471
1515.7299
1516.5064
1547.1597
1575.7484
1605.2208
1643.7852
1678.1741
1811.2159
3000.3760
3007.5992
3038.7698
3041.7960
3044.4146
3052.1147
3055.0256
3062.3233
3088.4964
3094.2292
3102.0762
3137.0988
3137.5158
3143.1797
3143.8611
3149.7248
3153.4203
3167.5866
3169.2959
3169.7827
3180.9402
3193.1826
3242.0135
3263.7920
3802.9404
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.5709
-2.8038
5.1624
5.9023
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-162.7383
-166.8145
-161.7184
-2.3786
0.3313
14.0938
Report data
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