GENERAL INFO

Title: 000087306
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56997
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 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: -511.510421614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4183 0.9120 -2.2152 2.7840

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5336 -80.5071 -79.9241 8.1810 1.8632 1.1634

JOB |

Energies

Energy Value Units
SCF Done: -511.510382032 Eh
Zero-point correction 0.159285 Eh
Thermal correction to Energy 0.170057 Eh
Thermal correction to Enthalpy 0.171001 Eh
Thermal correction to Gibbs Free Energy 0.119716 Eh
Sum of electronic and zero-point Energies -511.351097 Eh
Sum of electronic and thermal Energies -511.340325 Eh
Sum of electronic and thermal Enthalpies -511.339381 Eh
Sum of electronic and thermal Free Energies -511.390666 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8682 0.8690 1.8719 2.7838

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8646 -74.2894 -78.7513 -5.9251 5.3321 -1.8356

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