GENERAL INFO

Title: 000256753
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162330
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H16ClF3N2O
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: -1828.63988186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7593 -0.7278 -0.4690 7.8074

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.3479 -173.4563 -173.1890 -2.7911 -12.2065 3.9067

JOB |

Energies

Energy Value Units
SCF Done: -1828.63987069 Eh
Zero-point correction 0.334172 Eh
Thermal correction to Energy 0.359341 Eh
Thermal correction to Enthalpy 0.360285 Eh
Thermal correction to Gibbs Free Energy 0.275090 Eh
Sum of electronic and zero-point Energies -1828.305699 Eh
Sum of electronic and thermal Energies -1828.280530 Eh
Sum of electronic and thermal Enthalpies -1828.279585 Eh
Sum of electronic and thermal Free Energies -1828.364781 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7478 0.7596 -0.6050 7.8084

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.0990 -172.2494 -173.4233 -5.5679 12.3441 -4.0329

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