GENERAL INFO

Title: 000089962
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57713
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 7 Br 4 O 5 P 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: -1231.22599356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4445 -0.2191 -0.3253 2.4758

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.7891 -175.7228 -160.0267 5.8885 16.8086 -7.6167

JOB |

Energies

Energy Value Units
SCF Done: -1231.22598657 Eh
Zero-point correction 0.164807 Eh
Thermal correction to Energy 0.188980 Eh
Thermal correction to Enthalpy 0.189925 Eh
Thermal correction to Gibbs Free Energy 0.104807 Eh
Sum of electronic and zero-point Energies -1231.061180 Eh
Sum of electronic and thermal Energies -1231.037006 Eh
Sum of electronic and thermal Enthalpies -1231.036062 Eh
Sum of electronic and thermal Free Energies -1231.121179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3862 -0.4953 -0.4405 2.4766

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.9767 -179.1156 -158.6084 6.2050 -13.9062 11.9999

Report data Creative Commons License
This HTML file Creative Commons License