GENERAL INFO

Title: 000104068
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83293
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: -511.567267752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7531 -1.3526 0.2440 1.5672

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1327 -76.6050 -81.3028 7.9233 2.4680 0.7918

JOB |

Energies

Energy Value Units
SCF Done: -511.567285600 Eh
Zero-point correction 0.158808 Eh
Thermal correction to Energy 0.170354 Eh
Thermal correction to Enthalpy 0.171299 Eh
Thermal correction to Gibbs Free Energy 0.118315 Eh
Sum of electronic and zero-point Energies -511.408478 Eh
Sum of electronic and thermal Energies -511.396931 Eh
Sum of electronic and thermal Enthalpies -511.395987 Eh
Sum of electronic and thermal Free Energies -511.448971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7741 -1.3460 0.2127 1.5673

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1257 -76.7992 -81.0861 9.8000 1.6038 0.9840

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