GENERAL INFO

Title: 000068925
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42985
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 17 Cl 3 N 2 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: -2410.79675270 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5304 4.5782 -2.0216 6.7506

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.0476 -192.2604 -176.0209 -10.7122 -3.0355 6.9786

JOB |

Energies

Energy Value Units
SCF Done: -2410.79673693 Eh
Zero-point correction 0.323020 Eh
Thermal correction to Energy 0.348585 Eh
Thermal correction to Enthalpy 0.349529 Eh
Thermal correction to Gibbs Free Energy 0.262360 Eh
Sum of electronic and zero-point Energies -2410.473717 Eh
Sum of electronic and thermal Energies -2410.448152 Eh
Sum of electronic and thermal Enthalpies -2410.447208 Eh
Sum of electronic and thermal Free Energies -2410.534377 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8587 -4.2703 -1.9310 6.7507

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.2148 -192.6899 -176.7438 -12.3652 3.1629 -7.4877

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