GENERAL INFO

Title: 000007466
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4387
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 Br 1 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: -397.144280912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3707 -2.6153 0.0000 2.6415

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0799 -62.1800 -70.0712 8.6824 -0.0006 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -397.144286237 Eh
Zero-point correction 0.125084 Eh
Thermal correction to Energy 0.134543 Eh
Thermal correction to Enthalpy 0.135487 Eh
Thermal correction to Gibbs Free Energy 0.088866 Eh
Sum of electronic and zero-point Energies -397.019202 Eh
Sum of electronic and thermal Energies -397.009743 Eh
Sum of electronic and thermal Enthalpies -397.008799 Eh
Sum of electronic and thermal Free Energies -397.055420 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3414 -2.6193 0.0000 2.6414

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6205 -62.5831 -70.0713 -11.6636 -0.0006 0.0001

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