GENERAL INFO

Title: 000241540
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146420
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H30ClNO2
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: -1520.07868204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7180 -2.5398 1.3477 2.9635

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.0561 -171.5189 -152.9822 -1.6908 -6.9948 -5.5762

JOB |

Energies

Energy Value Units
SCF Done: -1520.07866073 Eh
Zero-point correction 0.471124 Eh
Thermal correction to Energy 0.499354 Eh
Thermal correction to Enthalpy 0.500298 Eh
Thermal correction to Gibbs Free Energy 0.409735 Eh
Sum of electronic and zero-point Energies -1519.607537 Eh
Sum of electronic and thermal Energies -1519.579307 Eh
Sum of electronic and thermal Enthalpies -1519.578363 Eh
Sum of electronic and thermal Free Energies -1519.668926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6797 -2.0193 1.3729 2.9638

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.5891 -171.4477 -152.0075 0.9884 -3.5807 -7.7796

Report data Creative Commons License
This HTML file Creative Commons License