GENERAL INFO

Title: 000154648
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97536
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 20 Cl 1 N 3 O 3
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: -1774.64069299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0882 -7.7527 -1.7077 10.0043

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.5297 -217.4456 -171.3013 -23.3599 -3.3829 -0.3602

JOB |

Energies

Energy Value Units
SCF Done: -1774.64067351 Eh
Zero-point correction 0.385260 Eh
Thermal correction to Energy 0.413158 Eh
Thermal correction to Enthalpy 0.414102 Eh
Thermal correction to Gibbs Free Energy 0.318612 Eh
Sum of electronic and zero-point Energies -1774.255413 Eh
Sum of electronic and thermal Energies -1774.227516 Eh
Sum of electronic and thermal Enthalpies -1774.226572 Eh
Sum of electronic and thermal Free Energies -1774.322062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9961 -7.7506 -2.0166 10.0046

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.2650 -217.0686 -171.8678 -26.5717 -5.8068 -3.9410

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