GENERAL INFO

Title: 000295121
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185742
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H7Cl3F3NO
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: -2346.02680220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6007 2.6763 1.9704 4.2201

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4593 -148.3930 -146.0683 10.4539 11.8535 1.8899

JOB |

Energies

Energy Value Units
SCF Done: -2346.02678916 Eh
Zero-point correction 0.178741 Eh
Thermal correction to Energy 0.198629 Eh
Thermal correction to Enthalpy 0.199573 Eh
Thermal correction to Gibbs Free Energy 0.126038 Eh
Sum of electronic and zero-point Energies -2345.848049 Eh
Sum of electronic and thermal Energies -2345.828160 Eh
Sum of electronic and thermal Enthalpies -2345.827216 Eh
Sum of electronic and thermal Free Energies -2345.900751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7173 3.1558 -0.6813 4.2198

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.4699 -145.7663 -149.4184 17.4587 -0.4318 1.7512

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