GENERAL INFO

Title: 000051285
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32395
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: -693.393096503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1158 0.5286 0.0430 0.5429

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6565 -90.7784 -112.0720 0.4605 0.0711 -2.3045

JOB |

Energies

Energy Value Units
SCF Done: -693.393095123 Eh
Zero-point correction 0.258826 Eh
Thermal correction to Energy 0.272142 Eh
Thermal correction to Enthalpy 0.273086 Eh
Thermal correction to Gibbs Free Energy 0.219449 Eh
Sum of electronic and zero-point Energies -693.134269 Eh
Sum of electronic and thermal Energies -693.120954 Eh
Sum of electronic and thermal Enthalpies -693.120009 Eh
Sum of electronic and thermal Free Energies -693.173646 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1142 -0.5294 0.0372 0.5429

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6514 -90.8831 -112.0200 0.4665 -0.0551 2.5479

Report data Creative Commons License
This HTML file Creative Commons License