GENERAL INFO
Title:
000064355
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/40132
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 22 H 26 N 1 O 3 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:
-1474.05522465
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.8608
1.7069
-1.9877
3.2136
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-156.8960
-157.8235
-160.0250
-2.8251
-0.0411
2.2242
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1474.05509667
Eh
Zero-point correction
0.435329
Eh
Thermal correction to Energy
0.459172
Eh
Thermal correction to Enthalpy
0.460116
Eh
Thermal correction to Gibbs Free Energy
0.377251
Eh
Sum of electronic and zero-point Energies
-1473.619767
Eh
Sum of electronic and thermal Energies
-1473.595925
Eh
Sum of electronic and thermal Enthalpies
-1473.594981
Eh
Sum of electronic and thermal Free Energies
-1473.677845
Eh
IR spectrum
Selected frequency:
.... select ....
Base
8.5753
12.3290
18.4908
22.1399
23.3482
36.8409
78.4876
96.7731
108.9149
141.6111
155.0638
184.1709
209.9097
221.7129
262.4141
266.1586
278.7213
290.2039
299.0344
340.7055
355.3384
389.4750
392.4856
398.7658
407.3077
409.1382
412.5198
429.5854
435.7468
454.4542
462.5816
491.7704
493.0720
534.7366
547.1654
591.6351
607.5939
607.7241
637.2512
639.6917
650.2226
675.0689
691.6302
693.0805
703.4145
761.3817
761.9035
765.0790
805.4649
809.1815
820.1733
823.0847
836.5571
838.3427
855.9321
874.2914
875.3929
883.2347
912.4401
914.1957
938.1373
943.8686
951.8216
969.1051
970.7752
976.7010
976.8754
984.8622
985.8459
987.5618
987.8014
989.3753
1021.0426
1022.0934
1046.5390
1047.1819
1048.9274
1051.0765
1078.1371
1079.3594
1090.7400
1101.8069
1105.1725
1109.3487
1112.3143
1114.7559
1158.1317
1164.4397
1169.8218
1173.5778
1184.6146
1186.0247
1190.0716
1193.8392
1261.8763
1265.5388
1284.4761
1287.7429
1290.4398
1295.8252
1312.1161
1312.6507
1313.4457
1315.2873
1324.0237
1338.4931
1343.1382
1350.9085
1358.2972
1360.3763
1380.6223
1381.5147
1390.0865
1440.6478
1441.5549
1453.4841
1455.3145
1465.3933
1467.2830
1469.7659
1470.3196
1473.3609
1489.4000
1592.7609
1594.9391
1603.0755
1604.9116
2958.5492
2966.1018
2967.7464
2970.7467
2975.6925
2980.6145
2998.6588
3000.3869
3011.3623
3017.7458
3025.2090
3026.3749
3034.0016
3040.2799
3049.3676
3129.7877
3129.9230
3139.1969
3139.3080
3152.6807
3153.2641
3163.2277
3163.5791
3173.9498
3174.5683
3540.6369
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.2646
0.7648
-2.1489
3.2142
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-155.2393
-159.1648
-160.3786
-2.0847
-0.5600
1.7379
Report data
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