GENERAL INFO

Title: 000055291
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37170
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 5 Br 3 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: -574.924927526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1803 -2.6129 0.0000 2.6191

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0091 -114.1671 -123.8272 0.3433 -0.0009 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -574.924921673 Eh
Zero-point correction 0.130482 Eh
Thermal correction to Energy 0.143973 Eh
Thermal correction to Enthalpy 0.144917 Eh
Thermal correction to Gibbs Free Energy 0.087150 Eh
Sum of electronic and zero-point Energies -574.794440 Eh
Sum of electronic and thermal Energies -574.780949 Eh
Sum of electronic and thermal Enthalpies -574.780005 Eh
Sum of electronic and thermal Free Energies -574.837771 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1672 2.6137 0.0000 2.6191

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0819 -109.1185 -123.8271 0.0411 0.0009 0.0004

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