GENERAL INFO

Title: 000209112
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123083
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 14 Br 2 O 3
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: -1135.81317662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3526 2.2243 5.5403 8.7177

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.2763 -171.3899 -181.5765 11.7843 -16.6618 -1.7516

JOB |

Energies

Energy Value Units
SCF Done: -1135.81320542 Eh
Zero-point correction 0.298513 Eh
Thermal correction to Energy 0.322984 Eh
Thermal correction to Enthalpy 0.323928 Eh
Thermal correction to Gibbs Free Energy 0.237771 Eh
Sum of electronic and zero-point Energies -1135.514692 Eh
Sum of electronic and thermal Energies -1135.490222 Eh
Sum of electronic and thermal Enthalpies -1135.489278 Eh
Sum of electronic and thermal Free Energies -1135.575434 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0075 2.7222 5.6999 8.7172

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.6088 -168.7063 -173.3114 3.0711 -23.3803 -3.5672

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