GENERAL INFO

Title: 000009143
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8265
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 10
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: -614.876017415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6059 0.1840 -0.0001 0.6332

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4914 -77.9336 -99.8979 -1.0656 0.0000 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -614.876017843 Eh
Zero-point correction 0.203243 Eh
Thermal correction to Energy 0.213703 Eh
Thermal correction to Enthalpy 0.214648 Eh
Thermal correction to Gibbs Free Energy 0.167318 Eh
Sum of electronic and zero-point Energies -614.672775 Eh
Sum of electronic and thermal Energies -614.662315 Eh
Sum of electronic and thermal Enthalpies -614.661370 Eh
Sum of electronic and thermal Free Energies -614.708700 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6066 0.1816 0.0001 0.6332

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5208 -77.9281 -99.8979 1.0754 0.0000 -0.0001

Report data Creative Commons License
This HTML file Creative Commons License