GENERAL INFO

Title: 000050528
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32859
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 24 Cl 1 N 3 O 1
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: -1626.80830247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1211 -3.7209 0.0370 6.3302

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.1390 -169.0306 -177.9538 21.2716 -6.1507 13.3859

JOB |

Energies

Energy Value Units
SCF Done: -1626.80821921 Eh
Zero-point correction 0.421846 Eh
Thermal correction to Energy 0.449326 Eh
Thermal correction to Enthalpy 0.450270 Eh
Thermal correction to Gibbs Free Energy 0.357135 Eh
Sum of electronic and zero-point Energies -1626.386373 Eh
Sum of electronic and thermal Energies -1626.358893 Eh
Sum of electronic and thermal Enthalpies -1626.357949 Eh
Sum of electronic and thermal Free Energies -1626.451084 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9815 4.9199 -0.1319 6.3305

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.1933 -164.1767 -176.6247 -18.4266 -13.6855 -3.6904

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