GENERAL INFO

Title: 000266984
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165478
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9BrO3
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: -738.924881434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0771 0.5982 0.4981 2.2181

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1937 -110.8198 -110.7691 2.9354 1.6057 1.5989

JOB |

Energies

Energy Value Units
SCF Done: -738.924899715 Eh
Zero-point correction 0.185302 Eh
Thermal correction to Energy 0.199658 Eh
Thermal correction to Enthalpy 0.200603 Eh
Thermal correction to Gibbs Free Energy 0.141274 Eh
Sum of electronic and zero-point Energies -738.739597 Eh
Sum of electronic and thermal Energies -738.725241 Eh
Sum of electronic and thermal Enthalpies -738.724297 Eh
Sum of electronic and thermal Free Energies -738.783626 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8065 -1.2875 0.0077 2.2183

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0709 -107.2059 -112.4378 -8.1935 -0.0113 -0.0690

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