GENERAL INFO

Title: 000013092
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10278
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 13 N 1
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: -747.501120878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2260 0.0049 0.0008 3.2260

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5611 -93.4762 -120.3625 0.5501 0.0058 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -747.501121211 Eh
Zero-point correction 0.253999 Eh
Thermal correction to Energy 0.267954 Eh
Thermal correction to Enthalpy 0.268898 Eh
Thermal correction to Gibbs Free Energy 0.213799 Eh
Sum of electronic and zero-point Energies -747.247122 Eh
Sum of electronic and thermal Energies -747.233167 Eh
Sum of electronic and thermal Enthalpies -747.232223 Eh
Sum of electronic and thermal Free Energies -747.287322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2260 -0.0026 0.0008 3.2260

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0069 -93.4769 -120.3625 0.5192 -0.0058 0.0000

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