GENERAL INFO

Title: 000067480
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41247
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 12 N 2
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: -839.653582289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8938 0.2504 -0.0001 0.9282

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6123 -105.4651 -129.4905 -2.0545 0.0011 -0.0018

JOB |

Energies

Energy Value Units
SCF Done: -839.653582247 Eh
Zero-point correction 0.254971 Eh
Thermal correction to Energy 0.269107 Eh
Thermal correction to Enthalpy 0.270051 Eh
Thermal correction to Gibbs Free Energy 0.214202 Eh
Sum of electronic and zero-point Energies -839.398611 Eh
Sum of electronic and thermal Energies -839.384475 Eh
Sum of electronic and thermal Enthalpies -839.383531 Eh
Sum of electronic and thermal Free Energies -839.439380 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8938 0.2504 0.0001 0.9282

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6177 -105.4559 -129.4905 2.0701 0.0009 0.0017

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