GENERAL INFO

Title: 000152675
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98601
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 6 Br 1 O 5 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: -848.001836103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0540 2.8181 1.0712 5.8849

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4173 -75.8985 -78.5350 12.3664 8.2710 0.8604

JOB |

Energies

Energy Value Units
SCF Done: -848.001858904 Eh
Zero-point correction 0.099928 Eh
Thermal correction to Energy 0.112139 Eh
Thermal correction to Enthalpy 0.113084 Eh
Thermal correction to Gibbs Free Energy 0.058910 Eh
Sum of electronic and zero-point Energies -847.901931 Eh
Sum of electronic and thermal Energies -847.889719 Eh
Sum of electronic and thermal Enthalpies -847.888775 Eh
Sum of electronic and thermal Free Energies -847.942949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7850 0.0320 -1.0796 5.8849

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6345 -73.5433 -72.9476 -5.4817 -10.8681 6.0929

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