GENERAL INFO

Title: 000009510
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6012
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 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: -1023.40036326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5679 3.5319 0.0452 4.3670

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9757 -70.6747 -82.6895 -3.2323 -0.1453 -0.0176

JOB |

Energies

Energy Value Units
SCF Done: -1023.40033868 Eh
Zero-point correction 0.145171 Eh
Thermal correction to Energy 0.155945 Eh
Thermal correction to Enthalpy 0.156889 Eh
Thermal correction to Gibbs Free Energy 0.107265 Eh
Sum of electronic and zero-point Energies -1023.255168 Eh
Sum of electronic and thermal Energies -1023.244394 Eh
Sum of electronic and thermal Enthalpies -1023.243450 Eh
Sum of electronic and thermal Free Energies -1023.293074 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8817 3.2808 -0.0482 4.3669

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1907 -70.1419 -82.6895 5.1922 -0.1575 0.0114

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