GENERAL INFO

Title: TS167
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/34957
Program: Gaussian 16 ES64L-G16RevC.01
Author: Garay Ruiz, Diego
Formula: C8H7N
Calculation type: Geometry optimization TS
Method(s): RM062X RCCSD
Temperature 298.000 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: -363.560496828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4851 -1.0303 1.0069 4.7107

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7104 -57.7873 -54.5623 -1.8994 -1.2583 0.0476

JOB |

Energies

Energy Value Units
SCF Done: -363.560496828 Eh
Zero-point correction 0.119622 Eh
Thermal correction to Energy 0.128200 Eh
Thermal correction to Enthalpy 0.129144 Eh
Thermal correction to Gibbs Free Energy 0.085906 Eh
Sum of electronic and zero-point Energies -363.440875 Eh
Sum of electronic and thermal Energies -363.432297 Eh
Sum of electronic and thermal Enthalpies -363.431353 Eh
Sum of electronic and thermal Free Energies -363.474591 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4851 -1.0303 1.0069 4.7107

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7104 -57.7873 -54.5623 -1.8994 -1.2583 0.0476

JOB |

Energies

Energy Value Units
SCF Done: -361.403141306 Eh

alpha-alpha T2 = 0.6618882797e-01 E2 = -0.1779520415e+00
alpha-beta T2 = 0.3628553342e+00 E2 = -0.1082403345e+01
beta-beta T2 = 0.6618882797e-01 E2 = -0.1779520415e+00
ANorm 0.1222797199e+01
E2 -0.1438307428e+01
EUMP2 -0.36284144873425e+03
Energy Value Units
HF -361.4031413 Eh
MP2 -362.8414487 Eh
MP3 -362.873845 Eh
MP4D -362.9123629 Eh
MP4DQ -362.8650315 Eh
MP4SDQ -362.8781797 Eh
CCSD -362.8779569 Eh
CCSD(T) -362.9590808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0628 -0.9349 1.1332 4.3202

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4233 -57.8485 -54.9853 -1.7450 -1.3068 0.2290

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