GENERAL INFO

Title: 000248464
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150550
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11N
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: -517.913007577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0895 0.5985 0.0236 0.6056

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1734 -65.4114 -85.1103 -1.0934 -0.1702 0.7621

JOB |

Energies

Energy Value Units
SCF Done: -517.913001821 Eh
Zero-point correction 0.193775 Eh
Thermal correction to Energy 0.203768 Eh
Thermal correction to Enthalpy 0.204712 Eh
Thermal correction to Gibbs Free Energy 0.158165 Eh
Sum of electronic and zero-point Energies -517.719227 Eh
Sum of electronic and thermal Energies -517.709234 Eh
Sum of electronic and thermal Enthalpies -517.708289 Eh
Sum of electronic and thermal Free Energies -517.754836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0770 -0.6007 -0.0001 0.6056

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2036 -65.3648 -85.1403 1.0669 0.0090 0.0202

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