GENERAL INFO

Title: 000086353
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53700
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 14 Cl 1 F 5 N 4 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: -2059.21369409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3531 2.2082 -2.6357 4.8028

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.3385 -173.2206 -180.2598 25.3503 9.4981 -4.2453

JOB |

Energies

Energy Value Units
SCF Done: -2059.21370737 Eh
Zero-point correction 0.306858 Eh
Thermal correction to Energy 0.335177 Eh
Thermal correction to Enthalpy 0.336122 Eh
Thermal correction to Gibbs Free Energy 0.242686 Eh
Sum of electronic and zero-point Energies -2058.906849 Eh
Sum of electronic and thermal Energies -2058.878530 Eh
Sum of electronic and thermal Enthalpies -2058.877586 Eh
Sum of electronic and thermal Free Energies -2058.971022 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2441 -2.4763 2.5312 4.8024

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.8678 -173.4335 -180.5482 -26.1993 -9.7909 -4.0613

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