GENERAL INFO

Title: 000137836
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70687
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 6 Cl 1 F 3 N 1 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: -1272.85433479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7405 1.2795 -1.9546 5.2849

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5781 -68.4847 -72.0653 -0.7305 0.7635 5.2494

JOB |

Energies

Energy Value Units
SCF Done: -1272.85430734 Eh
Zero-point correction 0.095968 Eh
Thermal correction to Energy 0.107563 Eh
Thermal correction to Enthalpy 0.108507 Eh
Thermal correction to Gibbs Free Energy 0.057429 Eh
Sum of electronic and zero-point Energies -1272.758339 Eh
Sum of electronic and thermal Energies -1272.746745 Eh
Sum of electronic and thermal Enthalpies -1272.745800 Eh
Sum of electronic and thermal Free Energies -1272.796879 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6351 -2.5256 -0.2548 5.2847

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8721 -74.0147 -65.1684 -2.7874 0.0893 -2.1951

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