GENERAL INFO

Title: 000144101
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77462
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 Br 1 F 2 O 3 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: -975.703515482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6637 -3.6057 -1.5074 3.9641

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8168 -86.0536 -93.9634 -1.2202 0.1642 -2.4270

JOB |

Energies

Energy Value Units
SCF Done: -975.703432505 Eh
Zero-point correction 0.152946 Eh
Thermal correction to Energy 0.168399 Eh
Thermal correction to Enthalpy 0.169344 Eh
Thermal correction to Gibbs Free Energy 0.106292 Eh
Sum of electronic and zero-point Energies -975.550487 Eh
Sum of electronic and thermal Energies -975.535033 Eh
Sum of electronic and thermal Enthalpies -975.534089 Eh
Sum of electronic and thermal Free Energies -975.597140 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6293 0.1697 -2.9617 3.9641

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5780 -74.6923 -95.7565 -0.4433 2.8050 -0.1026

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