GENERAL INFO

Title: 000060060
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37372
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -624.490121962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7960 1.5841 0.0004 1.7729

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4109 -90.9325 -100.4791 -5.9445 -0.0005 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -624.490180880 Eh
Zero-point correction 0.153826 Eh
Thermal correction to Energy 0.165363 Eh
Thermal correction to Enthalpy 0.166307 Eh
Thermal correction to Gibbs Free Energy 0.114806 Eh
Sum of electronic and zero-point Energies -624.336355 Eh
Sum of electronic and thermal Energies -624.324818 Eh
Sum of electronic and thermal Enthalpies -624.323873 Eh
Sum of electronic and thermal Free Energies -624.375374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2618 1.2454 0.0004 1.7729

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6015 -84.9620 -100.4794 -7.4443 0.0001 0.0010

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