GENERAL INFO

Title: 000006696
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3436
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 9 Br 1 O 1
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: -740.882492802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0828 2.9863 -0.0002 2.9874

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9634 -111.1526 -123.5809 13.7613 -0.0002 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -740.882519524 Eh
Zero-point correction 0.203725 Eh
Thermal correction to Energy 0.217445 Eh
Thermal correction to Enthalpy 0.218389 Eh
Thermal correction to Gibbs Free Energy 0.162245 Eh
Sum of electronic and zero-point Energies -740.678794 Eh
Sum of electronic and thermal Energies -740.665075 Eh
Sum of electronic and thermal Enthalpies -740.664131 Eh
Sum of electronic and thermal Free Energies -740.720274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6380 -2.9185 0.0002 2.9875

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2617 -106.7002 -123.5811 -16.2244 0.0006 0.0009

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