GENERAL INFO

Title: 000221056
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132924
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9N
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -364.485887280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2288 1.8034 0.0687 2.1833

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.6778 -49.6045 -57.5623 -6.4761 0.1306 0.0111

JOB |

Energies

Energy Value Units
SCF Done: -364.485891188 Eh
Zero-point correction 0.146805 Eh
Thermal correction to Energy 0.155263 Eh
Thermal correction to Enthalpy 0.156207 Eh
Thermal correction to Gibbs Free Energy 0.112257 Eh
Sum of electronic and zero-point Energies -364.339086 Eh
Sum of electronic and thermal Energies -364.330628 Eh
Sum of electronic and thermal Enthalpies -364.329684 Eh
Sum of electronic and thermal Free Energies -364.373634 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1988 1.8232 0.0731 2.1833

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.5350 -49.8177 -57.5613 -6.4440 0.1515 0.0133

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