GENERAL INFO

Title: 000283499
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178469
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H12BrO3P
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: -777.399655679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8166 0.8062 5.0052 5.3854

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5558 -74.8243 -84.8248 2.7846 1.0703 -1.5332

JOB |

Energies

Energy Value Units
SCF Done: -777.399629574 Eh
Zero-point correction 0.170955 Eh
Thermal correction to Energy 0.185528 Eh
Thermal correction to Enthalpy 0.186472 Eh
Thermal correction to Gibbs Free Energy 0.125523 Eh
Sum of electronic and zero-point Energies -777.228675 Eh
Sum of electronic and thermal Energies -777.214101 Eh
Sum of electronic and thermal Enthalpies -777.213157 Eh
Sum of electronic and thermal Free Energies -777.274107 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1136 1.6306 -4.6770 5.3852

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2792 -74.3270 -85.1847 -4.0705 5.7224 2.2551

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