GENERAL INFO

Title: 000295197
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185664
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H18ClNO
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: -1399.74678941 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0931 0.7080 2.1415 2.5064

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.9127 -143.1847 -133.5264 0.4226 -4.3146 2.8985

JOB |

Energies

Energy Value Units
SCF Done: -1399.74685571 Eh
Zero-point correction 0.329456 Eh
Thermal correction to Energy 0.349075 Eh
Thermal correction to Enthalpy 0.350019 Eh
Thermal correction to Gibbs Free Energy 0.278489 Eh
Sum of electronic and zero-point Energies -1399.417400 Eh
Sum of electronic and thermal Energies -1399.397781 Eh
Sum of electronic and thermal Enthalpies -1399.396837 Eh
Sum of electronic and thermal Free Energies -1399.468367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9821 0.0693 -2.3038 2.5054

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.7852 -143.7858 -132.6493 0.1899 -3.6774 0.0922

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