GENERAL INFO

Title: TS528
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/35022
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: -363.568150630 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2815 1.0429 0.2021 1.6645

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.4553 -50.8141 -55.4980 -4.2472 -0.1862 -0.3470

JOB |

Energies

Energy Value Units
SCF Done: -363.568150630 Eh
Zero-point correction 0.122413 Eh
Thermal correction to Energy 0.129340 Eh
Thermal correction to Enthalpy 0.130283 Eh
Thermal correction to Gibbs Free Energy 0.091431 Eh
Sum of electronic and zero-point Energies -363.445738 Eh
Sum of electronic and thermal Energies -363.438811 Eh
Sum of electronic and thermal Enthalpies -363.437867 Eh
Sum of electronic and thermal Free Energies -363.476720 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2815 1.0429 0.2021 1.6645

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.4553 -50.8141 -55.4980 -4.2472 -0.1862 -0.3470

JOB |

Energies

Energy Value Units
SCF Done: -361.360671552 Eh

alpha-alpha T2 = 0.7016250239e-01 E2 = -0.1893169497e+00
alpha-beta T2 = 0.3883787506e+00 E2 = -0.1123723495e+01
beta-beta T2 = 0.7016250239e-01 E2 = -0.1893169497e+00
ANorm 0.1236407601e+01
E2 -0.1502357394e+01
EUMP2 -0.36286302894629e+03
Energy Value Units
HF -361.3606716 Eh
MP2 -362.8630289 Eh
MP3 -362.8837885 Eh
MP4D -362.922974 Eh
MP4DQ -362.8695527 Eh
MP4SDQ -362.8870863 Eh
CCSD -362.8848539 Eh
CCSD(T) -362.9751714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0970 1.0504 0.1141 1.5231

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9645 -51.6408 -56.1665 -4.3084 -0.0406 -0.3342

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