GENERAL INFO

Title: 000206387
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124058
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H12ClF3N2
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: -1674.98886717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4208 1.7987 0.4343 3.8892

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.2279 -139.5189 -163.7535 19.2380 -3.2476 0.4187

JOB |

Energies

Energy Value Units
SCF Done: -1674.98887970 Eh
Zero-point correction 0.272970 Eh
Thermal correction to Energy 0.293744 Eh
Thermal correction to Enthalpy 0.294689 Eh
Thermal correction to Gibbs Free Energy 0.221611 Eh
Sum of electronic and zero-point Energies -1674.715910 Eh
Sum of electronic and thermal Energies -1674.695135 Eh
Sum of electronic and thermal Enthalpies -1674.694191 Eh
Sum of electronic and thermal Free Energies -1674.767268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6165 -1.4271 0.1218 3.8898

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.5638 -135.7881 -164.3536 15.7150 4.6977 -1.2019

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