GENERAL INFO

Title: 000123179
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91525
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 7 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: -586.456059247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4093 -1.2084 -0.0005 2.6954

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0787 -101.6232 -90.7340 5.2817 0.0015 0.0028

JOB |

Energies

Energy Value Units
SCF Done: -586.456105845 Eh
Zero-point correction 0.146770 Eh
Thermal correction to Energy 0.158066 Eh
Thermal correction to Enthalpy 0.159010 Eh
Thermal correction to Gibbs Free Energy 0.108155 Eh
Sum of electronic and zero-point Energies -586.309336 Eh
Sum of electronic and thermal Energies -586.298040 Eh
Sum of electronic and thermal Enthalpies -586.297096 Eh
Sum of electronic and thermal Free Energies -586.347951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6381 0.5519 0.0005 2.6952

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0033 -97.0169 -90.7356 -10.8760 0.0009 0.0034

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