GENERAL INFO

Title: 000283496
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178472
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H10BrO3P
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: -738.147202546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9526 -1.1720 -3.3712 4.0683

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5985 -67.6893 -78.4426 0.6097 -5.8548 -1.3596

JOB |

Energies

Energy Value Units
SCF Done: -738.147109835 Eh
Zero-point correction 0.142808 Eh
Thermal correction to Energy 0.156021 Eh
Thermal correction to Enthalpy 0.156965 Eh
Thermal correction to Gibbs Free Energy 0.099779 Eh
Sum of electronic and zero-point Energies -738.004302 Eh
Sum of electronic and thermal Energies -737.991089 Eh
Sum of electronic and thermal Enthalpies -737.990145 Eh
Sum of electronic and thermal Free Energies -738.047330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7090 1.8940 -3.1698 4.0689

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6432 -67.6728 -79.0338 -1.8242 9.4641 1.6589

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