GENERAL INFO

Title: 000016024
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11027
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 9 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: -513.491353884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -2.1997 -1.3482 2.5800

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9019 -87.2253 -95.3618 0.0001 0.0000 -6.5125

JOB |

Energies

Energy Value Units
SCF Done: -513.491335176 Eh
Zero-point correction 0.175148 Eh
Thermal correction to Energy 0.185801 Eh
Thermal correction to Enthalpy 0.186745 Eh
Thermal correction to Gibbs Free Energy 0.137342 Eh
Sum of electronic and zero-point Energies -513.316187 Eh
Sum of electronic and thermal Energies -513.305534 Eh
Sum of electronic and thermal Enthalpies -513.304590 Eh
Sum of electronic and thermal Free Energies -513.353993 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -2.3748 1.0039 2.5783

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9026 -85.8402 -93.0513 0.0000 0.0000 6.4467

Report data Creative Commons License
This HTML file Creative Commons License