GENERAL INFO

Title: 000284858
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179586
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14BrO3P
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: -968.871289192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3778 1.6291 5.2295 5.6480

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0753 -100.9473 -111.8503 -0.8941 -2.4266 -0.6828

JOB |

Energies

Energy Value Units
SCF Done: -968.871268107 Eh
Zero-point correction 0.221930 Eh
Thermal correction to Energy 0.239575 Eh
Thermal correction to Enthalpy 0.240519 Eh
Thermal correction to Gibbs Free Energy 0.173159 Eh
Sum of electronic and zero-point Energies -968.649338 Eh
Sum of electronic and thermal Energies -968.631693 Eh
Sum of electronic and thermal Enthalpies -968.630749 Eh
Sum of electronic and thermal Free Energies -968.698109 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2343 2.7688 4.9175 5.6483

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4262 -99.4612 -109.7292 2.1773 -0.7419 -0.8541

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