GENERAL INFO

Title: 000026659
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16828
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 Br 1 O 2
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: -394.979389909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0228 -0.0824 -0.0001 1.0261

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1468 -51.2224 -65.1654 -2.9967 -0.0004 0.0011

JOB |

Energies

Energy Value Units
SCF Done: -394.979436410 Eh
Zero-point correction 0.095999 Eh
Thermal correction to Energy 0.104196 Eh
Thermal correction to Enthalpy 0.105140 Eh
Thermal correction to Gibbs Free Energy 0.062250 Eh
Sum of electronic and zero-point Energies -394.883437 Eh
Sum of electronic and thermal Energies -394.875241 Eh
Sum of electronic and thermal Enthalpies -394.874297 Eh
Sum of electronic and thermal Free Energies -394.917186 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0252 0.0351 -0.0001 1.0258

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1617 -52.0521 -65.1661 -4.2049 -0.0004 0.0011

Report data Creative Commons License
This HTML file Creative Commons License