GENERAL INFO

Title: 000290136
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182825
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14Br3OP
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: -921.460764033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2119 3.1214 -0.4505 3.3786

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.1924 -151.7866 -129.9246 11.9325 1.3295 -4.6359

JOB |

Energies

Energy Value Units
SCF Done: -921.460696251 Eh
Zero-point correction 0.230400 Eh
Thermal correction to Energy 0.248120 Eh
Thermal correction to Enthalpy 0.249064 Eh
Thermal correction to Gibbs Free Energy 0.178981 Eh
Sum of electronic and zero-point Energies -921.230297 Eh
Sum of electronic and thermal Energies -921.212576 Eh
Sum of electronic and thermal Enthalpies -921.211632 Eh
Sum of electronic and thermal Free Energies -921.281715 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1591 3.0464 0.8869 3.3780

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.6909 -154.1844 -129.0370 -10.3899 -1.0006 0.4955

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