GENERAL INFO

Title: 000067660
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41088
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 3 Cl 1 F 1 N 1 O 2
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: -994.735743602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2939 2.3629 -0.0043 4.9011

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3634 -67.9474 -68.4079 2.8688 0.0140 0.0129

JOB |

Energies

Energy Value Units
SCF Done: -994.735757289 Eh
Zero-point correction 0.081710 Eh
Thermal correction to Energy 0.090955 Eh
Thermal correction to Enthalpy 0.091899 Eh
Thermal correction to Gibbs Free Energy 0.045720 Eh
Sum of electronic and zero-point Energies -994.654047 Eh
Sum of electronic and thermal Energies -994.644803 Eh
Sum of electronic and thermal Enthalpies -994.643858 Eh
Sum of electronic and thermal Free Energies -994.690037 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8154 3.0762 -0.0043 4.9011

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4749 -66.7197 -68.4082 0.2678 0.0127 0.0145

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