GENERAL INFO

Title: 000090204
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57510
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 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: -511.540534866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4361 -1.2433 -1.3076 1.8563

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2397 -74.6944 -86.9286 2.3799 -5.8068 2.1919

JOB |

Energies

Energy Value Units
SCF Done: -511.540452346 Eh
Zero-point correction 0.156267 Eh
Thermal correction to Energy 0.167585 Eh
Thermal correction to Enthalpy 0.168529 Eh
Thermal correction to Gibbs Free Energy 0.116315 Eh
Sum of electronic and zero-point Energies -511.384185 Eh
Sum of electronic and thermal Energies -511.372868 Eh
Sum of electronic and thermal Enthalpies -511.371923 Eh
Sum of electronic and thermal Free Energies -511.424138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3100 -1.2280 -1.3559 1.8554

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1152 -72.6218 -86.5435 4.1181 -6.2216 2.8812

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