GENERAL INFO

Title: 000243362
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147770
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14Br2O2
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: -642.073107869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9469 -0.6061 0.9169 2.2357

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9889 -115.4368 -119.8596 -2.2654 3.9298 3.9916

JOB |

Energies

Energy Value Units
SCF Done: -642.073139898 Eh
Zero-point correction 0.228291 Eh
Thermal correction to Energy 0.246546 Eh
Thermal correction to Enthalpy 0.247490 Eh
Thermal correction to Gibbs Free Energy 0.178981 Eh
Sum of electronic and zero-point Energies -641.844849 Eh
Sum of electronic and thermal Energies -641.826594 Eh
Sum of electronic and thermal Enthalpies -641.825650 Eh
Sum of electronic and thermal Free Energies -641.894159 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9413 -0.0112 -1.1091 2.2358

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3384 -113.0769 -122.4009 0.4095 4.0228 0.1048

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