GENERAL INFO

Title: 000003213
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2076
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 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: -764.719085395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6511 3.2051 -0.0297 4.8584

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9127 -92.0172 -117.3165 8.0514 -0.0058 -0.0485

JOB |

Energies

Energy Value Units
SCF Done: -764.719103768 Eh
Zero-point correction 0.262944 Eh
Thermal correction to Energy 0.278065 Eh
Thermal correction to Enthalpy 0.279010 Eh
Thermal correction to Gibbs Free Energy 0.220929 Eh
Sum of electronic and zero-point Energies -764.456160 Eh
Sum of electronic and thermal Energies -764.441038 Eh
Sum of electronic and thermal Enthalpies -764.440094 Eh
Sum of electronic and thermal Free Energies -764.498174 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5865 3.2775 0.0045 4.8585

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4956 -92.4024 -117.3173 -8.5534 0.0180 0.0202

Report data Creative Commons License
This HTML file Creative Commons License