GENERAL INFO

Title: 000282599
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180716
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: -1436.83090000 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5625 2.8766 -0.6935 3.0120

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1446 -159.9407 -146.3772 5.7760 -0.9282 3.2579

JOB |

Energies

Energy Value Units
SCF Done: -1436.83085673 Eh
Zero-point correction 0.327429 Eh
Thermal correction to Energy 0.349086 Eh
Thermal correction to Enthalpy 0.350030 Eh
Thermal correction to Gibbs Free Energy 0.274802 Eh
Sum of electronic and zero-point Energies -1436.503428 Eh
Sum of electronic and thermal Energies -1436.481771 Eh
Sum of electronic and thermal Enthalpies -1436.480827 Eh
Sum of electronic and thermal Free Energies -1436.556055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4029 -2.8372 0.9269 3.0118

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8461 -158.9045 -147.5079 2.9247 -2.2900 5.0838

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