GENERAL INFO

Title: 000067897
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40860
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 Cl 1 F 2 N 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: -790.231528524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8001 -0.5392 -0.0002 0.9649

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.6859 -38.7336 -40.1954 1.7152 0.0001 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -790.231525531 Eh
Zero-point correction 0.018988 Eh
Thermal correction to Energy 0.024740 Eh
Thermal correction to Enthalpy 0.025684 Eh
Thermal correction to Gibbs Free Energy -0.011109 Eh
Sum of electronic and zero-point Energies -790.212537 Eh
Sum of electronic and thermal Energies -790.206786 Eh
Sum of electronic and thermal Enthalpies -790.205842 Eh
Sum of electronic and thermal Free Energies -790.242634 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9454 -0.1921 -0.0002 0.9647

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.2970 -40.8514 -40.1956 3.1604 0.0000 -0.0001

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