GENERAL INFO

Title: 000094816
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61508
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 Br 1
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: -475.434460996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0898 -0.5611 0.0001 2.1638

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2937 -72.5374 -89.0253 -0.7551 -0.0002 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -475.434441777 Eh
Zero-point correction 0.169463 Eh
Thermal correction to Energy 0.179485 Eh
Thermal correction to Enthalpy 0.180429 Eh
Thermal correction to Gibbs Free Energy 0.132789 Eh
Sum of electronic and zero-point Energies -475.264979 Eh
Sum of electronic and thermal Energies -475.254957 Eh
Sum of electronic and thermal Enthalpies -475.254012 Eh
Sum of electronic and thermal Free Energies -475.301653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0646 0.6497 -0.0001 2.1644

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4276 -72.5710 -89.0251 0.7062 -0.0001 0.0008

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