GENERAL INFO

Title: MIN1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/35015
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: -363.764731864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6572 1.5714 0.0000 3.9805

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9672 -44.8674 -55.6048 -2.9267 -0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -363.764731864 Eh
Zero-point correction 0.128360 Eh
Thermal correction to Energy 0.135852 Eh
Thermal correction to Enthalpy 0.136796 Eh
Thermal correction to Gibbs Free Energy 0.095249 Eh
Sum of electronic and zero-point Energies -363.636372 Eh
Sum of electronic and thermal Energies -363.628879 Eh
Sum of electronic and thermal Enthalpies -363.627936 Eh
Sum of electronic and thermal Free Energies -363.669482 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6572 1.5714 -0.0000 3.9805

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9672 -44.8674 -55.6048 -2.9267 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -361.591179268 Eh

alpha-alpha T2 = 0.6841722194e-01 E2 = -0.1851763458e+00
alpha-beta T2 = 0.3635180746e+00 E2 = -0.1097211654e+01
beta-beta T2 = 0.6841722194e-01 E2 = -0.1851763458e+00
ANorm 0.1224888778e+01
E2 -0.1467564346e+01
EUMP2 -0.36305874361403e+03
Energy Value Units
HF -361.5911793 Eh
MP2 -363.0587436 Eh
MP3 -363.0803803 Eh
MP4D -363.1172056 Eh
MP4DQ -363.0695651 Eh
MP4SDQ -363.0827874 Eh
CCSD -363.0814016 Eh
CCSD(T) -363.1626358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8403 1.6538 -0.0000 4.1812

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3747 -45.0243 -56.2445 -3.0159 -0.0000 -0.0000

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