GENERAL INFO

Title: 000032275
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19766
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 14 Cl 2 F 1 N 1 O 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: -1994.21036668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6109 -3.3580 0.8107 4.3301

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.5259 -165.2053 -163.7652 7.1907 -0.8880 -5.4628

JOB |

Energies

Energy Value Units
SCF Done: -1994.21032849 Eh
Zero-point correction 0.287258 Eh
Thermal correction to Energy 0.310170 Eh
Thermal correction to Enthalpy 0.311114 Eh
Thermal correction to Gibbs Free Energy 0.231982 Eh
Sum of electronic and zero-point Energies -1993.923071 Eh
Sum of electronic and thermal Energies -1993.900159 Eh
Sum of electronic and thermal Enthalpies -1993.899214 Eh
Sum of electronic and thermal Free Energies -1993.978347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7189 3.3700 -0.0308 4.3301

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.1785 -163.7689 -166.5538 8.6609 -1.2114 5.0700

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