GENERAL INFO

Title: 000296861
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189410
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H7BrO
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: -549.375260226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3574 1.5452 0.0000 2.8187

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9220 -80.4815 -95.1744 -1.5168 0.0001 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -549.375255687 Eh
Zero-point correction 0.150950 Eh
Thermal correction to Energy 0.161262 Eh
Thermal correction to Enthalpy 0.162206 Eh
Thermal correction to Gibbs Free Energy 0.113771 Eh
Sum of electronic and zero-point Energies -549.224306 Eh
Sum of electronic and thermal Energies -549.213994 Eh
Sum of electronic and thermal Enthalpies -549.213050 Eh
Sum of electronic and thermal Free Energies -549.261485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4236 1.4397 0.0000 2.8189

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5999 -80.1958 -95.1739 0.4834 0.0002 0.0003

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