GENERAL INFO

Title: MIN68
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/34981
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: -363.670798188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5126 -0.7744 0.0000 3.5969

Quadrupole moment

XX YY ZZ XY XZ YZ
-389.4815 275.2578 -51.5066 -550.0228 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -363.670797079 Eh
Zero-point correction 0.125980 Eh
Thermal correction to Energy 0.133947 Eh
Thermal correction to Enthalpy 0.134891 Eh
Thermal correction to Gibbs Free Energy 0.092492 Eh
Sum of electronic and zero-point Energies -363.544817 Eh
Sum of electronic and thermal Energies -363.536850 Eh
Sum of electronic and thermal Enthalpies -363.535906 Eh
Sum of electronic and thermal Free Energies -363.578305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4668 -2.6167 0.0000 3.5962

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2256 -58.9983 -51.5065 -8.1728 -0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -361.500369619 Eh

alpha-alpha T2 = 0.6394481279e-01 E2 = -0.1795867434e+00
alpha-beta T2 = 0.3621215602e+00 E2 = -0.1094274497e+01
beta-beta T2 = 0.6394481279e-01 E2 = -0.1795867434e+00
ANorm 0.1220660143e+01
E2 -0.1453447984e+01
EUMP2 -0.36295381760272e+03
Energy Value Units
HF -361.5003696 Eh
MP2 -362.9538176 Eh
MP3 -362.9861384 Eh
MP4D -363.0223076 Eh
MP4DQ -362.9769114 Eh
MP4SDQ -362.9908437 Eh
CCSD -362.9888177 Eh
CCSD(T) -363.0691519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3151 -2.4970 -0.0000 3.4051

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7632 -58.5263 -51.9653 -7.6192 -0.0000 0.0000

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