GENERAL INFO

Title: 000110498
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88995
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 3 Cl 1 F 3 N 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1136.47247986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1436 -0.6176 0.0070 7.1703

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6820 -57.3900 -78.0961 6.0984 0.0091 -0.0015

JOB |

Energies

Energy Value Units
SCF Done: -1136.47249447 Eh
Zero-point correction 0.090140 Eh
Thermal correction to Energy 0.100653 Eh
Thermal correction to Enthalpy 0.101597 Eh
Thermal correction to Gibbs Free Energy 0.053092 Eh
Sum of electronic and zero-point Energies -1136.382354 Eh
Sum of electronic and thermal Energies -1136.371842 Eh
Sum of electronic and thermal Enthalpies -1136.370897 Eh
Sum of electronic and thermal Free Energies -1136.419402 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3227 0.7400 -0.0010 6.3658

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4785 -55.8618 -78.0957 -6.1065 -0.0026 -0.0010

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