GENERAL INFO

Title: 000150014
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100223
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 11 Br 2 O 4 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: -865.315386497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8873 -1.9819 4.0463 4.8849

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4687 -90.5979 -106.4424 -5.0942 -6.1153 -1.3604

JOB |

Energies

Energy Value Units
SCF Done: -865.315319573 Eh
Zero-point correction 0.164774 Eh
Thermal correction to Energy 0.181692 Eh
Thermal correction to Enthalpy 0.182636 Eh
Thermal correction to Gibbs Free Energy 0.114840 Eh
Sum of electronic and zero-point Energies -865.150545 Eh
Sum of electronic and thermal Energies -865.133627 Eh
Sum of electronic and thermal Enthalpies -865.132683 Eh
Sum of electronic and thermal Free Energies -865.200480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7534 -1.7150 -4.2241 4.8845

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4639 -88.5523 -104.2590 0.2458 -12.4290 0.6987

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