GENERAL INFO

Title: 000138835
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71763
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 Br 1 O 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: -589.796087096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3820 1.1564 -0.0787 3.5751

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8427 -92.5121 -94.3583 1.0476 -0.0876 -0.1539

JOB |

Energies

Energy Value Units
SCF Done: -589.796087341 Eh
Zero-point correction 0.199722 Eh
Thermal correction to Energy 0.212937 Eh
Thermal correction to Enthalpy 0.213881 Eh
Thermal correction to Gibbs Free Energy 0.154875 Eh
Sum of electronic and zero-point Energies -589.596365 Eh
Sum of electronic and thermal Energies -589.583151 Eh
Sum of electronic and thermal Enthalpies -589.582206 Eh
Sum of electronic and thermal Free Energies -589.641213 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3727 -1.1852 0.0004 3.5749

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2149 -92.5541 -94.3706 -0.3277 0.0119 0.0278

Report data Creative Commons License
This HTML file Creative Commons License