GENERAL INFO

Title: 000231758
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139810
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12Br2O2
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: -564.744492903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7271 -98.2705 -104.0377 6.9721 -0.0034 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -564.744557705 Eh
Zero-point correction 0.199122 Eh
Thermal correction to Energy 0.214181 Eh
Thermal correction to Enthalpy 0.215125 Eh
Thermal correction to Gibbs Free Energy 0.152086 Eh
Sum of electronic and zero-point Energies -564.545436 Eh
Sum of electronic and thermal Energies -564.530377 Eh
Sum of electronic and thermal Enthalpies -564.529433 Eh
Sum of electronic and thermal Free Energies -564.592472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4170 -96.5809 -104.0387 2.1050 -0.0035 0.0002

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