GENERAL INFO

Title: 000007001
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3179
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 7 Br 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: -398.118629825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1151 1.7881 -0.0002 2.1074

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4614 -66.5190 -78.8628 -4.0935 0.0001 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -398.118649018 Eh
Zero-point correction 0.135078 Eh
Thermal correction to Energy 0.143509 Eh
Thermal correction to Enthalpy 0.144453 Eh
Thermal correction to Gibbs Free Energy 0.100513 Eh
Sum of electronic and zero-point Energies -397.983571 Eh
Sum of electronic and thermal Energies -397.975140 Eh
Sum of electronic and thermal Enthalpies -397.974196 Eh
Sum of electronic and thermal Free Energies -398.018136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9628 0.7669 0.0002 2.1073

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6944 -61.5563 -78.8614 1.0952 -0.0006 0.0009

Report data Creative Commons License
This HTML file Creative Commons License