GENERAL INFO

Title: 000011464
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7198
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 Br 1 O 2
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: -433.055911552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2208 1.3568 0.0001 1.3746

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5005 -62.6648 -69.3259 -6.8237 -0.0007 0.0014

JOB |

Energies

Energy Value Units
SCF Done: -433.055913642 Eh
Zero-point correction 0.102338 Eh
Thermal correction to Energy 0.111117 Eh
Thermal correction to Enthalpy 0.112061 Eh
Thermal correction to Gibbs Free Energy 0.066821 Eh
Sum of electronic and zero-point Energies -432.953575 Eh
Sum of electronic and thermal Energies -432.944797 Eh
Sum of electronic and thermal Enthalpies -432.943852 Eh
Sum of electronic and thermal Free Energies -432.989093 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2353 -1.3543 0.0001 1.3746

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8530 -62.8831 -69.3259 -8.2982 0.0008 -0.0015

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