GENERAL INFO

Title: 000036834
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23583
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 13 Cl 1 F 4 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: -1623.07022486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9562 -0.6687 0.5565 3.0816

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7260 -157.9251 -141.6282 5.4216 -18.3025 2.4058

JOB |

Energies

Energy Value Units
SCF Done: -1623.07020032 Eh
Zero-point correction 0.264216 Eh
Thermal correction to Energy 0.285166 Eh
Thermal correction to Enthalpy 0.286110 Eh
Thermal correction to Gibbs Free Energy 0.211980 Eh
Sum of electronic and zero-point Energies -1622.805984 Eh
Sum of electronic and thermal Energies -1622.785035 Eh
Sum of electronic and thermal Enthalpies -1622.784090 Eh
Sum of electronic and thermal Free Energies -1622.858220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6244 1.5312 0.5143 3.0816

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5095 -152.3769 -141.9494 13.5007 17.9085 3.1928

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