GENERAL INFO

Title: 000144015
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77514
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 3 Br 2 O 2 P 1
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: -558.044949088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9877 0.0104 -2.2224 4.5652

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2539 -63.1525 -66.6694 0.0037 0.5652 0.0112

JOB |

Energies

Energy Value Units
SCF Done: -558.044907841 Eh
Zero-point correction 0.046624 Eh
Thermal correction to Energy 0.055528 Eh
Thermal correction to Enthalpy 0.056473 Eh
Thermal correction to Gibbs Free Energy 0.009758 Eh
Sum of electronic and zero-point Energies -557.998284 Eh
Sum of electronic and thermal Energies -557.989379 Eh
Sum of electronic and thermal Enthalpies -557.988435 Eh
Sum of electronic and thermal Free Energies -558.035150 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0023 2.1697 -4.0176 4.5660

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1540 -57.5109 -66.8748 -0.0046 0.0008 -5.4648

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