GENERAL INFO

Title: 000066836
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39087
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 Br 1 O 3
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: -547.430147498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7162 -2.7301 1.5059 3.1991

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6210 -78.4780 -80.2952 -4.3834 -6.8950 -1.1309

JOB |

Energies

Energy Value Units
SCF Done: -547.430136710 Eh
Zero-point correction 0.133035 Eh
Thermal correction to Energy 0.144834 Eh
Thermal correction to Enthalpy 0.145779 Eh
Thermal correction to Gibbs Free Energy 0.093433 Eh
Sum of electronic and zero-point Energies -547.297101 Eh
Sum of electronic and thermal Energies -547.285302 Eh
Sum of electronic and thermal Enthalpies -547.284358 Eh
Sum of electronic and thermal Free Energies -547.336704 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0063 2.8197 1.5117 3.1993

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8879 -77.8916 -80.5587 -3.0784 5.1734 3.4164

Report data Creative Commons License
This HTML file Creative Commons License