GENERAL INFO

Title: 000067482
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41245
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 16
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: -999.054808470 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0329 0.0769 0.0001 0.0836

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3363 -126.3258 -161.7931 0.3274 0.0005 -0.0020

JOB |

Energies

Energy Value Units
SCF Done: -999.054808405 Eh
Zero-point correction 0.329099 Eh
Thermal correction to Energy 0.346882 Eh
Thermal correction to Enthalpy 0.347826 Eh
Thermal correction to Gibbs Free Energy 0.283638 Eh
Sum of electronic and zero-point Energies -998.725710 Eh
Sum of electronic and thermal Energies -998.707927 Eh
Sum of electronic and thermal Enthalpies -998.706983 Eh
Sum of electronic and thermal Free Energies -998.771171 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0328 -0.0769 0.0001 0.0836

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3363 -126.3269 -161.7931 0.3278 -0.0005 0.0020

Report data Creative Commons License
This HTML file Creative Commons License