GENERAL INFO

Title: 000238809
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145194
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12Br2O2
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: -602.832249915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3750 -0.8582 0.8682 1.2771

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6103 -111.2992 -107.3199 3.5776 0.8193 -0.6834

JOB |

Energies

Energy Value Units
SCF Done: -602.832218156 Eh
Zero-point correction 0.204528 Eh
Thermal correction to Energy 0.219300 Eh
Thermal correction to Enthalpy 0.220245 Eh
Thermal correction to Gibbs Free Energy 0.157267 Eh
Sum of electronic and zero-point Energies -602.627691 Eh
Sum of electronic and thermal Energies -602.612918 Eh
Sum of electronic and thermal Enthalpies -602.611974 Eh
Sum of electronic and thermal Free Energies -602.674951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2753 0.5065 -1.1397 1.2772

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5978 -110.4233 -107.3896 -5.4279 2.7115 0.5434

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