GENERAL INFO

Title: 000245650
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152279
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H7BrO2
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: -472.314791115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8962 -2.9278 -1.4154 3.3732

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7788 -74.0357 -74.5617 -1.8641 -7.7060 -1.8893

JOB |

Energies

Energy Value Units
SCF Done: -472.314806496 Eh
Zero-point correction 0.130671 Eh
Thermal correction to Energy 0.140801 Eh
Thermal correction to Enthalpy 0.141745 Eh
Thermal correction to Gibbs Free Energy 0.092415 Eh
Sum of electronic and zero-point Energies -472.184136 Eh
Sum of electronic and thermal Energies -472.174006 Eh
Sum of electronic and thermal Enthalpies -472.173062 Eh
Sum of electronic and thermal Free Energies -472.222391 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5860 2.7944 1.0275 3.3733

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2588 -72.1364 -72.4492 0.0651 6.6945 0.4928

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