GENERAL INFO

Title: 000295004
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185824
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10ClF3N2O
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: -1482.56691280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7526 5.6090 -0.0017 6.2480

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8290 -123.3200 -134.0431 -7.9461 -0.0042 -0.0126

JOB |

Energies

Energy Value Units
SCF Done: -1482.56691183 Eh
Zero-point correction 0.214929 Eh
Thermal correction to Energy 0.232641 Eh
Thermal correction to Enthalpy 0.233585 Eh
Thermal correction to Gibbs Free Energy 0.166570 Eh
Sum of electronic and zero-point Energies -1482.351983 Eh
Sum of electronic and thermal Energies -1482.334271 Eh
Sum of electronic and thermal Enthalpies -1482.333326 Eh
Sum of electronic and thermal Free Energies -1482.400342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7692 5.6008 -0.0012 6.2480

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7891 -125.0267 -134.0432 7.3055 -0.0078 0.0070

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