GENERAL INFO

Title: 000133483
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68330
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 11 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: -780.135492061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5325 0.2145 1.9761 5.8787

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0478 -109.7478 -128.6524 -0.1807 -8.0935 0.5683

JOB |

Energies

Energy Value Units
SCF Done: -780.135519827 Eh
Zero-point correction 0.231561 Eh
Thermal correction to Energy 0.246516 Eh
Thermal correction to Enthalpy 0.247461 Eh
Thermal correction to Gibbs Free Energy 0.188011 Eh
Sum of electronic and zero-point Energies -779.903959 Eh
Sum of electronic and thermal Energies -779.889003 Eh
Sum of electronic and thermal Enthalpies -779.888059 Eh
Sum of electronic and thermal Free Energies -779.947509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4463 -1.1462 1.8920 5.8784

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9549 -111.4971 -128.3817 5.2454 -5.8464 3.3607

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