GENERAL INFO

Title: 000027011
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18767
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 Br 2 O 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: -371.843982811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0100 -3.1940 -0.0005 3.7738

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7479 -70.4235 -80.2901 7.7058 0.0016 0.0011

JOB |

Energies

Energy Value Units
SCF Done: -371.844010700 Eh
Zero-point correction 0.109959 Eh
Thermal correction to Energy 0.120049 Eh
Thermal correction to Enthalpy 0.120993 Eh
Thermal correction to Gibbs Free Energy 0.072052 Eh
Sum of electronic and zero-point Energies -371.734052 Eh
Sum of electronic and thermal Energies -371.723962 Eh
Sum of electronic and thermal Enthalpies -371.723018 Eh
Sum of electronic and thermal Free Energies -371.771959 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0585 3.6221 0.0005 3.7736

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7016 -62.0344 -80.2905 -7.4279 -0.0014 0.0020

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