GENERAL INFO

Title: 000298724
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187283
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H22BrO3P
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: -1125.91427500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9802 -2.9065 0.0400 3.5172

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9958 -128.6988 -134.0076 12.0952 -1.4262 0.1864

JOB |

Energies

Energy Value Units
SCF Done: -1125.91421817 Eh
Zero-point correction 0.332884 Eh
Thermal correction to Energy 0.354219 Eh
Thermal correction to Enthalpy 0.355164 Eh
Thermal correction to Gibbs Free Energy 0.280594 Eh
Sum of electronic and zero-point Energies -1125.581334 Eh
Sum of electronic and thermal Energies -1125.559999 Eh
Sum of electronic and thermal Enthalpies -1125.559055 Eh
Sum of electronic and thermal Free Energies -1125.633624 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4842 2.4617 0.3839 3.5183

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0907 -121.4358 -133.8650 -10.5538 1.1332 -0.3776

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