GENERAL INFO

Title: MIN2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/35025
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: -363.782328225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9907 -1.8652 -0.0000 2.1120

Quadrupole moment

XX YY ZZ XY XZ YZ
318.3190 -408.1116 -58.5182 -13.0891 -0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -363.782331189 Eh
Zero-point correction 0.130820 Eh
Thermal correction to Energy 0.137050 Eh
Thermal correction to Enthalpy 0.137993 Eh
Thermal correction to Gibbs Free Energy 0.100568 Eh
Sum of electronic and zero-point Energies -363.651511 Eh
Sum of electronic and thermal Energies -363.645281 Eh
Sum of electronic and thermal Enthalpies -363.644338 Eh
Sum of electronic and thermal Free Energies -363.681763 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8558 -1.9308 0.0000 2.1119

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.1811 -42.6115 -58.5183 -2.0434 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -361.592374478 Eh

alpha-alpha T2 = 0.7000152114e-01 E2 = -0.1916098590e+00
alpha-beta T2 = 0.3590004557e+00 E2 = -0.1101091331e+01
beta-beta T2 = 0.7000152114e-01 E2 = -0.1916098590e+00
ANorm 0.1224337984e+01
E2 -0.1484311049e+01
EUMP2 -0.36307668552761e+03
Energy Value Units
HF -361.5923745 Eh
MP2 -363.0766855 Eh
MP3 -363.0947717 Eh
MP4D -363.1298015 Eh
MP4DQ -363.0793653 Eh
MP4SDQ -363.091581 Eh
CCSD -363.0913551 Eh
CCSD(T) -363.1750522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8639 -1.8873 -0.0000 2.0756

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.4741 -42.8462 -59.2696 -2.0289 -0.0000 -0.0000

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