GENERAL INFO

Title: 000213948
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128241
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H21ClN2O2
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: -1645.50810160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5729 1.1327 4.0157 4.4590

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.6484 -158.5133 -193.2884 -6.6387 -3.5782 18.2652

JOB |

Energies

Energy Value Units
SCF Done: -1645.50811770 Eh
Zero-point correction 0.389376 Eh
Thermal correction to Energy 0.414846 Eh
Thermal correction to Enthalpy 0.415790 Eh
Thermal correction to Gibbs Free Energy 0.330683 Eh
Sum of electronic and zero-point Energies -1645.118741 Eh
Sum of electronic and thermal Energies -1645.093272 Eh
Sum of electronic and thermal Enthalpies -1645.092328 Eh
Sum of electronic and thermal Free Energies -1645.177435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1088 -0.5284 4.2864 4.4590

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.4245 -161.5301 -190.9267 -8.4714 -1.3303 -21.0063

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