GENERAL INFO

Title: 000299141
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188309
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9Br
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: -513.487885647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1935 -2.5762 0.0004 2.5835

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9544 -82.7928 -96.0776 -3.0384 0.0004 -0.0021

JOB |

Energies

Energy Value Units
SCF Done: -513.487900633 Eh
Zero-point correction 0.174844 Eh
Thermal correction to Energy 0.185477 Eh
Thermal correction to Enthalpy 0.186421 Eh
Thermal correction to Gibbs Free Energy 0.137428 Eh
Sum of electronic and zero-point Energies -513.313057 Eh
Sum of electronic and thermal Energies -513.302424 Eh
Sum of electronic and thermal Enthalpies -513.301480 Eh
Sum of electronic and thermal Free Energies -513.350473 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3342 2.2117 0.0004 2.5830

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7779 -77.3075 -96.0789 -1.7998 0.0010 0.0024

Report data Creative Commons License
This HTML file Creative Commons License