GENERAL INFO

Title: 000214767
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127799
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H19Cl3O
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: -2151.40934563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5814 2.9305 0.4017 3.3541

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6148 -156.0104 -144.3613 7.6296 -11.7912 5.2848

JOB |

Energies

Energy Value Units
SCF Done: -2151.40937523 Eh
Zero-point correction 0.319153 Eh
Thermal correction to Energy 0.342210 Eh
Thermal correction to Enthalpy 0.343154 Eh
Thermal correction to Gibbs Free Energy 0.262966 Eh
Sum of electronic and zero-point Energies -2151.090222 Eh
Sum of electronic and thermal Energies -2151.067165 Eh
Sum of electronic and thermal Enthalpies -2151.066221 Eh
Sum of electronic and thermal Free Energies -2151.146409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8666 2.7409 0.5042 3.3543

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9515 -153.0065 -144.5708 9.0596 -11.4165 3.6858

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