GENERAL INFO

Title: 000164180
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100657
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 Cl 1 F 1 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1324.41878842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9301 4.6223 -0.0165 6.0673

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.7858 -125.2219 -124.8105 -16.5298 0.2188 0.1368

JOB |

Energies

Energy Value Units
SCF Done: -1324.41879909 Eh
Zero-point correction 0.266806 Eh
Thermal correction to Energy 0.284993 Eh
Thermal correction to Enthalpy 0.285938 Eh
Thermal correction to Gibbs Free Energy 0.217256 Eh
Sum of electronic and zero-point Energies -1324.151993 Eh
Sum of electronic and thermal Energies -1324.133806 Eh
Sum of electronic and thermal Enthalpies -1324.132861 Eh
Sum of electronic and thermal Free Energies -1324.201543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8303 -4.7053 -0.0283 6.0673

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.6219 -125.6135 -124.8085 19.5432 -0.0060 0.1028

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