GENERAL INFO

Title: 000237090
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144842
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H15Cl3N2O
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: -2410.62759705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2177 -0.6847 4.6005 4.8080

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.1215 -192.8051 -177.5192 -13.1786 -3.6495 0.8073

JOB |

Energies

Energy Value Units
SCF Done: -2410.62761248 Eh
Zero-point correction 0.310047 Eh
Thermal correction to Energy 0.334277 Eh
Thermal correction to Enthalpy 0.335221 Eh
Thermal correction to Gibbs Free Energy 0.251462 Eh
Sum of electronic and zero-point Energies -2410.317566 Eh
Sum of electronic and thermal Energies -2410.293335 Eh
Sum of electronic and thermal Enthalpies -2410.292391 Eh
Sum of electronic and thermal Free Energies -2410.376151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3100 0.3722 4.6105 4.8075

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.6781 -191.0773 -177.8639 -13.4161 3.4442 -2.8736

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