GENERAL INFO

Title: 000265270
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166750
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8BrClO2
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: -970.935183818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2153 2.0612 0.7121 3.1085

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5735 -91.3778 -91.3262 0.6319 -1.6538 4.0551

JOB |

Energies

Energy Value Units
SCF Done: -970.935158109 Eh
Zero-point correction 0.148911 Eh
Thermal correction to Energy 0.161632 Eh
Thermal correction to Enthalpy 0.162576 Eh
Thermal correction to Gibbs Free Energy 0.106785 Eh
Sum of electronic and zero-point Energies -970.786248 Eh
Sum of electronic and thermal Energies -970.773526 Eh
Sum of electronic and thermal Enthalpies -970.772582 Eh
Sum of electronic and thermal Free Energies -970.828373 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5436 1.5699 0.8527 3.1083

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5924 -91.0253 -90.6534 2.2808 -0.2385 4.5320

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