GENERAL INFO

Title: 000020718
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13647
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: -432.993408484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9335 -4.9843 -0.6091 5.1074

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1713 -71.0081 -69.7184 -8.5850 0.2385 -1.3769

JOB |

Energies

Energy Value Units
SCF Done: -432.993403111 Eh
Zero-point correction 0.101186 Eh
Thermal correction to Energy 0.110081 Eh
Thermal correction to Enthalpy 0.111025 Eh
Thermal correction to Gibbs Free Energy 0.065689 Eh
Sum of electronic and zero-point Energies -432.892217 Eh
Sum of electronic and thermal Energies -432.883322 Eh
Sum of electronic and thermal Enthalpies -432.882378 Eh
Sum of electronic and thermal Free Energies -432.927714 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4733 4.8896 0.0052 5.1067

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7277 -68.9324 -69.5720 -14.1172 0.0262 0.0121

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