GENERAL INFO

Title: 000074653
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41971
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 Br 1 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: -472.301200101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8664 -1.6726 -1.3725 2.8574

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7143 -67.7380 -78.8046 5.3377 -1.6127 -2.0289

JOB |

Energies

Energy Value Units
SCF Done: -472.301165708 Eh
Zero-point correction 0.129535 Eh
Thermal correction to Energy 0.139034 Eh
Thermal correction to Enthalpy 0.139978 Eh
Thermal correction to Gibbs Free Energy 0.092119 Eh
Sum of electronic and zero-point Energies -472.171631 Eh
Sum of electronic and thermal Energies -472.162131 Eh
Sum of electronic and thermal Enthalpies -472.161187 Eh
Sum of electronic and thermal Free Energies -472.209047 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2277 1.1230 -1.3937 2.8576

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4397 -64.2737 -78.8491 3.2286 2.2209 1.6467

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