GENERAL INFO

Title: 000117320
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89603
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 20 Cl 1 N 1 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: -1665.39955802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8491 0.6588 -5.4041 8.7492

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.0679 -156.8415 -190.3547 -5.8780 12.7766 -9.4879

JOB |

Energies

Energy Value Units
SCF Done: -1665.39956968 Eh
Zero-point correction 0.377585 Eh
Thermal correction to Energy 0.402751 Eh
Thermal correction to Enthalpy 0.403695 Eh
Thermal correction to Gibbs Free Energy 0.321046 Eh
Sum of electronic and zero-point Energies -1665.021984 Eh
Sum of electronic and thermal Energies -1664.996819 Eh
Sum of electronic and thermal Enthalpies -1664.995875 Eh
Sum of electronic and thermal Free Energies -1665.078524 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7054 -0.1027 -5.6195 8.7494

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.8872 -157.9238 -189.9331 -4.6661 11.4674 -13.0622

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