GENERAL INFO

Title: 000116140
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93626
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 Br 2 O 2
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: -677.730252933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2739 2.4583 -0.6623 2.5607

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3016 -108.3406 -118.1187 14.8705 -2.9222 5.4617

JOB |

Energies

Energy Value Units
SCF Done: -677.730227114 Eh
Zero-point correction 0.193013 Eh
Thermal correction to Energy 0.209077 Eh
Thermal correction to Enthalpy 0.210021 Eh
Thermal correction to Gibbs Free Energy 0.144269 Eh
Sum of electronic and zero-point Energies -677.537215 Eh
Sum of electronic and thermal Energies -677.521150 Eh
Sum of electronic and thermal Enthalpies -677.520206 Eh
Sum of electronic and thermal Free Energies -677.585958 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0368 -2.5506 0.2235 2.5607

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3660 -113.7748 -115.9362 -13.0851 -0.3383 5.0707

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