GENERAL INFO

Title: 000067810
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40944
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 Cl 1 F 7 O 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: -1385.61100438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2529 -0.0951 -0.5353 0.5996

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8597 -82.4464 -79.9123 -1.1546 -0.8240 -1.1831

JOB |

Energies

Energy Value Units
SCF Done: -1385.61103316 Eh
Zero-point correction 0.043740 Eh
Thermal correction to Energy 0.056572 Eh
Thermal correction to Enthalpy 0.057516 Eh
Thermal correction to Gibbs Free Energy 0.002663 Eh
Sum of electronic and zero-point Energies -1385.567293 Eh
Sum of electronic and thermal Energies -1385.554461 Eh
Sum of electronic and thermal Enthalpies -1385.553517 Eh
Sum of electronic and thermal Free Energies -1385.608370 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3229 -0.0269 -0.5049 0.5999

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9045 -81.4610 -81.0580 -1.0442 0.7674 1.6788

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