GENERAL INFO

Title: 000266006
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166181
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H15ClN2O2
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: -1489.66753881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5857 -0.5984 -4.7223 4.7959

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7810 -157.4332 -150.5570 1.4882 -5.4537 -2.0269

JOB |

Energies

Energy Value Units
SCF Done: -1489.66743329 Eh
Zero-point correction 0.299537 Eh
Thermal correction to Energy 0.319152 Eh
Thermal correction to Enthalpy 0.320096 Eh
Thermal correction to Gibbs Free Energy 0.248923 Eh
Sum of electronic and zero-point Energies -1489.367896 Eh
Sum of electronic and thermal Energies -1489.348281 Eh
Sum of electronic and thermal Enthalpies -1489.347337 Eh
Sum of electronic and thermal Free Energies -1489.418510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4165 0.5152 -4.7501 4.7960

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.4391 -146.3685 -151.2280 7.1065 3.3115 3.8970

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