GENERAL INFO

Title: SM3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305593
Program: Gaussian 16 ES64L-G16RevC.01
Author: DeSnoo, William
Formula: C6H7N
Calculation type: Geometry optimization Minimum
Method(s): RPBE1PBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -287.079868485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2292 0.0000 1.0438 2.4615

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.2294 -35.9376 -46.2992 0.0001 2.9877 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -287.079868485 Eh
Zero-point correction 0.117879 Eh
Thermal correction to Energy 0.123633 Eh
Thermal correction to Enthalpy 0.124577 Eh
Thermal correction to Gibbs Free Energy 0.088786 Eh
Sum of electronic and zero-point Energies -286.961990 Eh
Sum of electronic and thermal Energies -286.956235 Eh
Sum of electronic and thermal Enthalpies -286.955291 Eh
Sum of electronic and thermal Free Energies -286.991082 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2292 0.0000 1.0438 2.4615

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.2294 -35.9376 -46.2992 0.0001 2.9877 -0.0001

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