GENERAL INFO

Title: 000121118
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92642
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -739.870975712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6524 1.3214 -0.9124 3.1006

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5252 -124.6013 -107.3725 9.5183 -1.6795 -5.3913

JOB |

Energies

Energy Value Units
SCF Done: -739.870916817 Eh
Zero-point correction 0.192684 Eh
Thermal correction to Energy 0.206460 Eh
Thermal correction to Enthalpy 0.207404 Eh
Thermal correction to Gibbs Free Energy 0.149777 Eh
Sum of electronic and zero-point Energies -739.678233 Eh
Sum of electronic and thermal Energies -739.664457 Eh
Sum of electronic and thermal Enthalpies -739.663513 Eh
Sum of electronic and thermal Free Energies -739.721140 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2670 1.8737 0.9820 3.1007

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5035 -117.0085 -106.7668 -16.8206 -0.4065 4.4176

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