GENERAL INFO

Title: 000009450
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6060
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 7 F 1
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: -484.503050438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7832 1.8145 0.0000 1.9763

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1924 -58.8582 -67.8768 -3.9533 0.0000 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -484.503077384 Eh
Zero-point correction 0.136895 Eh
Thermal correction to Energy 0.144728 Eh
Thermal correction to Enthalpy 0.145672 Eh
Thermal correction to Gibbs Free Energy 0.104293 Eh
Sum of electronic and zero-point Energies -484.366182 Eh
Sum of electronic and thermal Energies -484.358349 Eh
Sum of electronic and thermal Enthalpies -484.357405 Eh
Sum of electronic and thermal Free Energies -484.398784 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8404 1.7887 0.0000 1.9763

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4000 -58.4599 -67.8772 4.0406 0.0000 0.0002

Report data Creative Commons License
This HTML file Creative Commons License