GENERAL INFO

Title: 000224185
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131174
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: -1489.71003720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8590 3.5735 2.5269 6.5395

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.4784 -124.4408 -152.1308 -15.1709 10.2673 -6.6344

JOB |

Energies

Energy Value Units
SCF Done: -1489.71011458 Eh
Zero-point correction 0.299335 Eh
Thermal correction to Energy 0.320432 Eh
Thermal correction to Enthalpy 0.321376 Eh
Thermal correction to Gibbs Free Energy 0.248550 Eh
Sum of electronic and zero-point Energies -1489.410780 Eh
Sum of electronic and thermal Energies -1489.389683 Eh
Sum of electronic and thermal Enthalpies -1489.388739 Eh
Sum of electronic and thermal Free Energies -1489.461564 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1888 -5.3716 -1.9360 6.5399

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6200 -150.5180 -152.2711 -10.6471 -8.5082 10.7954

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