GENERAL INFO

Title: 000278629
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176809
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: -549.381306460 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3481 -0.8476 -0.7838 5.4713

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2233 -79.4867 -92.2398 4.7324 2.8199 3.8303

JOB |

Energies

Energy Value Units
SCF Done: -549.381285484 Eh
Zero-point correction 0.150970 Eh
Thermal correction to Energy 0.161466 Eh
Thermal correction to Enthalpy 0.162410 Eh
Thermal correction to Gibbs Free Energy 0.113194 Eh
Sum of electronic and zero-point Energies -549.230316 Eh
Sum of electronic and thermal Energies -549.219820 Eh
Sum of electronic and thermal Enthalpies -549.218876 Eh
Sum of electronic and thermal Free Energies -549.268091 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6957 2.8009 0.1964 5.4712

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4549 -85.5246 -90.6371 -5.9154 -3.8786 4.3047

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