GENERAL INFO

Title: 000093655
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64997
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 3 Cl 1 F 1 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: -882.569301120 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6842 1.3871 0.0000 3.9367

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2309 -57.3866 -64.2607 -0.3029 0.0000 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -882.569298816 Eh
Zero-point correction 0.079113 Eh
Thermal correction to Energy 0.087484 Eh
Thermal correction to Enthalpy 0.088428 Eh
Thermal correction to Gibbs Free Energy 0.045092 Eh
Sum of electronic and zero-point Energies -882.490186 Eh
Sum of electronic and thermal Energies -882.481815 Eh
Sum of electronic and thermal Enthalpies -882.480871 Eh
Sum of electronic and thermal Free Energies -882.524206 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7051 -1.3299 0.0000 3.9366

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7550 -57.2447 -64.2607 -0.3884 -0.0001 -0.0003

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