GENERAL INFO

Title: 000229009
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141902
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9BrO2
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: -663.776005558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8064 -2.2544 -0.3644 2.9118

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1024 -110.1565 -101.4075 7.8507 -2.7644 3.0080

JOB |

Energies

Energy Value Units
SCF Done: -663.776047880 Eh
Zero-point correction 0.181351 Eh
Thermal correction to Energy 0.194515 Eh
Thermal correction to Enthalpy 0.195460 Eh
Thermal correction to Gibbs Free Energy 0.139808 Eh
Sum of electronic and zero-point Energies -663.594696 Eh
Sum of electronic and thermal Energies -663.581533 Eh
Sum of electronic and thermal Enthalpies -663.580588 Eh
Sum of electronic and thermal Free Energies -663.636240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1466 -2.6684 0.2084 2.9118

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4526 -106.1095 -102.3670 -13.5752 -3.8876 -2.8190

Report data Creative Commons License
This HTML file Creative Commons License