GENERAL INFO

Title: 000238616
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145350
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H9BrO2
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: -739.868904424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1576 3.1617 -0.0018 3.3669

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4935 -123.4996 -107.9898 9.5878 -0.0011 0.0142

JOB |

Energies

Energy Value Units
SCF Done: -739.868946537 Eh
Zero-point correction 0.192798 Eh
Thermal correction to Energy 0.206583 Eh
Thermal correction to Enthalpy 0.207527 Eh
Thermal correction to Gibbs Free Energy 0.150500 Eh
Sum of electronic and zero-point Energies -739.676149 Eh
Sum of electronic and thermal Energies -739.662364 Eh
Sum of electronic and thermal Enthalpies -739.661420 Eh
Sum of electronic and thermal Free Energies -739.718446 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9844 -3.2195 -0.0026 3.3666

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3177 -125.7950 -107.9903 11.6947 0.0042 -0.0202

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