GENERAL INFO

Title: 000063362
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43766
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 15 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: -2333.57827826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4045 2.9892 -0.6987 3.8994

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.6573 -180.7296 -161.7492 25.4515 -2.9689 9.7748

JOB |

Energies

Energy Value Units
SCF Done: -2333.57830340 Eh
Zero-point correction 0.290238 Eh
Thermal correction to Energy 0.313262 Eh
Thermal correction to Enthalpy 0.314206 Eh
Thermal correction to Gibbs Free Energy 0.234939 Eh
Sum of electronic and zero-point Energies -2333.288065 Eh
Sum of electronic and thermal Energies -2333.265042 Eh
Sum of electronic and thermal Enthalpies -2333.264098 Eh
Sum of electronic and thermal Free Energies -2333.343365 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6505 1.3194 -0.3677 3.8990

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.8599 -150.8945 -160.4765 22.3998 -4.7891 4.5736

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