GENERAL INFO

Title: 000006430
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3649
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 Cl 1 F 5
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: -1034.85666259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4707 -0.5852 0.0003 0.7510

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5523 -50.1628 -51.5459 1.4759 0.0230 0.0115

JOB |

Energies

Energy Value Units
SCF Done: -1034.85666225 Eh
Zero-point correction 0.024017 Eh
Thermal correction to Energy 0.031750 Eh
Thermal correction to Enthalpy 0.032694 Eh
Thermal correction to Gibbs Free Energy -0.009279 Eh
Sum of electronic and zero-point Energies -1034.832645 Eh
Sum of electronic and thermal Energies -1034.824912 Eh
Sum of electronic and thermal Enthalpies -1034.823968 Eh
Sum of electronic and thermal Free Energies -1034.865941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6310 -0.4070 -0.0074 0.7509

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.9137 -51.1596 -51.5460 -1.1498 0.0049 0.0053

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