GENERAL INFO

Title: 000297309
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189056
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12ClF6O3P
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: -1974.79162654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8989 5.1443 -0.1660 6.4570

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0218 -144.8382 -135.6130 6.4202 -0.4153 0.7909

JOB |

Energies

Energy Value Units
SCF Done: -1974.79141534 Eh
Zero-point correction 0.211670 Eh
Thermal correction to Energy 0.233944 Eh
Thermal correction to Enthalpy 0.234888 Eh
Thermal correction to Gibbs Free Energy 0.160251 Eh
Sum of electronic and zero-point Energies -1974.579745 Eh
Sum of electronic and thermal Energies -1974.557471 Eh
Sum of electronic and thermal Enthalpies -1974.556527 Eh
Sum of electronic and thermal Free Energies -1974.631164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4406 -4.7839 -2.6401 6.4571

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8623 -139.1303 -138.2990 -7.0605 -3.1549 -3.4815

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