GENERAL INFO
Title:
p_Me
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/319726
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Alves, Erick
Formula:
C14H19NO2
Calculation type:
Geometry optimization Minimum
Method(s):
RM06L
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
Polarizable Continuum Model (PCM)
Model:
PCM
Atomic radii
SMD-Coulomb.
Solvent
Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874
JOB
|
Energies
Energy
Value
Units
SCF Done:
-749.466425728
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.7582
1.2478
-4.2823
4.5244
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-93.1189
-101.6053
-100.8589
-2.4883
9.8583
2.0707
JOB
|
Energies
Energy
Value
Units
SCF Done:
-749.466425728
Eh
Zero-point correction
0.306843
Eh
Thermal correction to Energy
0.323883
Eh
Thermal correction to Enthalpy
0.324828
Eh
Thermal correction to Gibbs Free Energy
0.260381
Eh
Sum of electronic and zero-point Energies
-749.159582
Eh
Sum of electronic and thermal Energies
-749.142542
Eh
Sum of electronic and thermal Enthalpies
-749.141598
Eh
Sum of electronic and thermal Free Energies
-749.206045
Eh
IR spectrum
Selected frequency:
.... select ....
Base
28.4247
41.2919
42.8525
58.9499
63.6818
75.9121
88.9469
147.9692
173.8245
213.5237
214.3224
239.8802
271.7676
300.0017
340.9475
357.4808
362.9421
382.0671
408.0187
426.0790
456.9249
515.5907
532.3800
539.3923
592.5935
639.4102
675.2242
729.7495
754.8058
770.6389
797.0226
844.1949
869.0091
879.2608
899.8451
904.8048
919.8624
939.6001
962.1952
976.9534
988.9163
997.8856
1007.7714
1014.1962
1026.9334
1037.6451
1041.9193
1075.0593
1091.4251
1110.2528
1130.9051
1149.5417
1157.9597
1175.1030
1203.8214
1207.7845
1228.4255
1249.5711
1255.0604
1278.8307
1291.6437
1305.4096
1315.8847
1340.4242
1344.4895
1350.8368
1384.3016
1399.5401
1415.8233
1416.5069
1417.3716
1423.7028
1429.0554
1434.7864
1442.8950
1448.3162
1456.2926
1476.1357
1506.0210
1527.1432
1647.6587
1673.0417
1799.5869
3011.7352
3036.1184
3036.8826
3037.0230
3041.6005
3058.3338
3115.4247
3118.3232
3125.6096
3128.5384
3136.8577
3141.7963
3146.4874
3165.1566
3167.0240
3180.0406
3182.2702
3194.2891
3550.9642
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.7582
1.2478
-4.2823
4.5244
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-93.1190
-101.6053
-100.8589
-2.4883
9.8583
2.0707
Report data
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