GENERAL INFO

Title: 000141683
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73175
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 14
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: -693.251005318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4779 0.0000 0.0000 1.4779

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0766 -94.8981 -109.3254 0.0002 0.0000 0.2685

JOB |

Energies

Energy Value Units
SCF Done: -693.251017391 Eh
Zero-point correction 0.256430 Eh
Thermal correction to Energy 0.271077 Eh
Thermal correction to Enthalpy 0.272021 Eh
Thermal correction to Gibbs Free Energy 0.215027 Eh
Sum of electronic and zero-point Energies -692.994588 Eh
Sum of electronic and thermal Energies -692.979941 Eh
Sum of electronic and thermal Enthalpies -692.978996 Eh
Sum of electronic and thermal Free Energies -693.035990 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4780 0.0000 0.0000 1.4780

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4392 -94.8928 -109.3305 0.0000 0.0002 -0.0285

Report data Creative Commons License
This HTML file Creative Commons License