GENERAL INFO

Title: 000238825
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145167
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H12Br2O2
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: -450.608853706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5650 0.0684 -2.5421 2.6050

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0068 -88.2238 -87.0763 -10.4730 -4.9193 -0.2718

JOB |

Energies

Energy Value Units
SCF Done: -450.608860476 Eh
Zero-point correction 0.179772 Eh
Thermal correction to Energy 0.193893 Eh
Thermal correction to Enthalpy 0.194837 Eh
Thermal correction to Gibbs Free Energy 0.131468 Eh
Sum of electronic and zero-point Energies -450.429089 Eh
Sum of electronic and thermal Energies -450.414968 Eh
Sum of electronic and thermal Enthalpies -450.414024 Eh
Sum of electronic and thermal Free Energies -450.477393 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1116 -2.0579 -1.1480 2.6055

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6513 -81.9309 -88.2146 -5.4283 8.7407 0.0761

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