GENERAL INFO

Title: 000273887
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170251
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H11BrO
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: -665.934310770 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7978 1.8095 1.6896 2.6010

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2233 -112.7401 -110.1374 0.5775 -1.4035 9.6733

JOB |

Energies

Energy Value Units
SCF Done: -665.934326407 Eh
Zero-point correction 0.213452 Eh
Thermal correction to Energy 0.226924 Eh
Thermal correction to Enthalpy 0.227868 Eh
Thermal correction to Gibbs Free Energy 0.171555 Eh
Sum of electronic and zero-point Energies -665.720874 Eh
Sum of electronic and thermal Energies -665.707403 Eh
Sum of electronic and thermal Enthalpies -665.706458 Eh
Sum of electronic and thermal Free Energies -665.762772 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8035 -1.4848 1.9790 2.6013

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1460 -117.7813 -105.9438 0.6997 1.0915 -7.8158

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