GENERAL INFO

Title: MIN3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/35004
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: -363.740471073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7004 -3.2908 -0.0000 3.7041

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.5745 -58.4007 -55.8338 6.7818 -0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -363.740471073 Eh
Zero-point correction 0.127239 Eh
Thermal correction to Energy 0.135005 Eh
Thermal correction to Enthalpy 0.135948 Eh
Thermal correction to Gibbs Free Energy 0.095069 Eh
Sum of electronic and zero-point Energies -363.613232 Eh
Sum of electronic and thermal Energies -363.605466 Eh
Sum of electronic and thermal Enthalpies -363.604523 Eh
Sum of electronic and thermal Free Energies -363.645402 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7004 -3.2908 -0.0000 3.7041

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.5745 -58.4007 -55.8338 6.7818 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -361.567534235 Eh

alpha-alpha T2 = 0.6745676437e-01 E2 = -0.1840859874e+00
alpha-beta T2 = 0.3597878053e+00 E2 = -0.1092126810e+01
beta-beta T2 = 0.6745676437e-01 E2 = -0.1840859874e+00
ANorm 0.1222579786e+01
E2 -0.1460298785e+01
EUMP2 -0.36302783301986e+03
Energy Value Units
HF -361.5675342 Eh
MP2 -363.027833 Eh
MP3 -363.0516937 Eh
MP4D -363.0890161 Eh
MP4DQ -363.0414761 Eh
MP4SDQ -363.0544475 Eh
CCSD -363.053003 Eh
CCSD(T) -363.1345663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5709 -3.0526 0.0000 3.4331

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.9775 -58.0903 -56.3846 6.4331 0.0000 0.0000

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