GENERAL INFO

Title: 000295012
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185843
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H17ClN2O
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: -1415.77993757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5390 -2.1434 -0.6434 2.7160

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0731 -143.3728 -138.3480 4.2672 -1.9719 1.8000

JOB |

Energies

Energy Value Units
SCF Done: -1415.77993128 Eh
Zero-point correction 0.318807 Eh
Thermal correction to Energy 0.339400 Eh
Thermal correction to Enthalpy 0.340344 Eh
Thermal correction to Gibbs Free Energy 0.266114 Eh
Sum of electronic and zero-point Energies -1415.461124 Eh
Sum of electronic and thermal Energies -1415.440531 Eh
Sum of electronic and thermal Enthalpies -1415.439587 Eh
Sum of electronic and thermal Free Energies -1415.513817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3622 2.5967 -0.7081 2.7158

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6940 -145.3101 -138.3526 -2.0895 1.1349 -2.0451

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