GENERAL INFO

Title: 000156881
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95325
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 13 Cl 2 F 2 N 3 O 3
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: -2277.85316436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9480 -6.3707 -4.4757 9.2250

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5542 -187.1033 -185.4097 32.8023 9.6496 -5.5785

JOB |

Energies

Energy Value Units
SCF Done: -2277.85316677 Eh
Zero-point correction 0.293264 Eh
Thermal correction to Energy 0.320270 Eh
Thermal correction to Enthalpy 0.321214 Eh
Thermal correction to Gibbs Free Energy 0.228700 Eh
Sum of electronic and zero-point Energies -2277.559903 Eh
Sum of electronic and thermal Energies -2277.532897 Eh
Sum of electronic and thermal Enthalpies -2277.531953 Eh
Sum of electronic and thermal Free Energies -2277.624466 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9720 7.3665 -2.4709 9.2245

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5383 -190.1217 -182.0219 38.4601 -1.7771 3.6519

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