GENERAL INFO

Title: 000240166
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152696
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H18ClNO2
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: -1436.83729781 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3443 0.3429 -3.1395 3.1769

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9204 -142.6702 -159.6752 1.3043 9.3412 -0.5154

JOB |

Energies

Energy Value Units
SCF Done: -1436.83726194 Eh
Zero-point correction 0.326554 Eh
Thermal correction to Energy 0.348759 Eh
Thermal correction to Enthalpy 0.349703 Eh
Thermal correction to Gibbs Free Energy 0.273308 Eh
Sum of electronic and zero-point Energies -1436.510708 Eh
Sum of electronic and thermal Energies -1436.488503 Eh
Sum of electronic and thermal Enthalpies -1436.487559 Eh
Sum of electronic and thermal Free Energies -1436.563954 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0450 2.3658 2.1208 3.1775

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0792 -149.8817 -152.8928 -0.2228 6.4565 -9.3744

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