GENERAL INFO

Title: MIN22
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/35017
Program: Gaussian 16 ES64L-G16RevC.01
Author: Garay Ruiz, Diego
Formula: C8H7N
Calculation type: Geometry optimization Minimum
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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -363.709990416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9973 1.9746 -0.0000 2.8086

Quadrupole moment

XX YY ZZ XY XZ YZ
206.8101 -311.8073 -55.9769 80.5066 -0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -363.709985697 Eh
Zero-point correction 0.129531 Eh
Thermal correction to Energy 0.135876 Eh
Thermal correction to Enthalpy 0.136820 Eh
Thermal correction to Gibbs Free Energy 0.099065 Eh
Sum of electronic and zero-point Energies -363.580454 Eh
Sum of electronic and thermal Energies -363.574109 Eh
Sum of electronic and thermal Enthalpies -363.573166 Eh
Sum of electronic and thermal Free Energies -363.610921 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7786 0.4084 0.0000 2.8084

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0096 -44.9872 -55.9773 6.1963 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -361.532666641 Eh

alpha-alpha T2 = 0.6740494815e-01 E2 = -0.1864740308e+00
alpha-beta T2 = 0.3540291583e+00 E2 = -0.1092178115e+01
beta-beta T2 = 0.6740494815e-01 E2 = -0.1864740308e+00
ANorm 0.1220179927e+01
E2 -0.1465126176e+01
EUMP2 -0.36299779281704e+03
Energy Value Units
HF -361.5326666 Eh
MP2 -362.9977928 Eh
MP3 -363.0250743 Eh
MP4D -363.0597365 Eh
MP4DQ -363.0115865 Eh
MP4SDQ -363.024628 Eh
CCSD -363.0244242 Eh
CCSD(T) -363.1065065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5707 0.3729 0.0000 2.5976

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1725 -45.4503 -56.4282 6.1404 0.0000 0.0000

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