GENERAL INFO

Title: 000283500
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178468
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H16BrO3P
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: -855.915560443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0514 0.0488 -4.8519 5.2680

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5824 -86.2334 -98.0519 -2.1462 0.8660 -0.1612

JOB |

Energies

Energy Value Units
SCF Done: -855.915606664 Eh
Zero-point correction 0.227107 Eh
Thermal correction to Energy 0.244082 Eh
Thermal correction to Enthalpy 0.245026 Eh
Thermal correction to Gibbs Free Energy 0.178059 Eh
Sum of electronic and zero-point Energies -855.688499 Eh
Sum of electronic and thermal Energies -855.671525 Eh
Sum of electronic and thermal Enthalpies -855.670580 Eh
Sum of electronic and thermal Free Energies -855.737547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3332 1.1436 -4.5824 5.2678

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6945 -86.8524 -97.9791 -3.2431 3.2043 2.7337

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