GENERAL INFO

Title: 000136567
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69498
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 3 Cl 1 F 1 O 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: -1015.90389260 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8925 4.3319 -0.6700 4.4734

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.4352 -40.7993 -48.7098 2.7990 -0.8626 1.2365

JOB |

Energies

Energy Value Units
SCF Done: -1015.90388874 Eh
Zero-point correction 0.044868 Eh
Thermal correction to Energy 0.051521 Eh
Thermal correction to Enthalpy 0.052465 Eh
Thermal correction to Gibbs Free Energy 0.013889 Eh
Sum of electronic and zero-point Energies -1015.859021 Eh
Sum of electronic and thermal Energies -1015.852368 Eh
Sum of electronic and thermal Enthalpies -1015.851424 Eh
Sum of electronic and thermal Free Energies -1015.890000 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2337 4.2647 -0.5488 4.4733

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.3385 -42.9170 -47.2406 -4.7583 0.0723 -2.7538

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