GENERAL INFO

Title: 000079057
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51671
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 Br 2 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 C2V NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -139.940212579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.2070 0.0000 1.2070

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.1860 -42.7242 -40.5039 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -139.940212579 Eh
Zero-point correction 0.008576 Eh
Thermal correction to Energy 0.013082 Eh
Thermal correction to Enthalpy 0.014026 Eh
Thermal correction to Gibbs Free Energy -0.021223 Eh
Sum of electronic and zero-point Energies -139.931636 Eh
Sum of electronic and thermal Energies -139.927131 Eh
Sum of electronic and thermal Enthalpies -139.926186 Eh
Sum of electronic and thermal Free Energies -139.961436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -1.2070 1.2070

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.5039 -39.1860 -44.0695 0.0000 0.0000 0.0000

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