GENERAL INFO

Title: 000180170
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109671
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 22 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: -1628.52284476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5436 0.1287 -0.0600 1.5501

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.5722 -175.7188 -169.6201 0.5690 0.9394 8.3062

JOB |

Energies

Energy Value Units
SCF Done: -1628.52282487 Eh
Zero-point correction 0.392168 Eh
Thermal correction to Energy 0.418255 Eh
Thermal correction to Enthalpy 0.419200 Eh
Thermal correction to Gibbs Free Energy 0.332264 Eh
Sum of electronic and zero-point Energies -1628.130657 Eh
Sum of electronic and thermal Energies -1628.104570 Eh
Sum of electronic and thermal Enthalpies -1628.103625 Eh
Sum of electronic and thermal Free Energies -1628.190561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4038 0.6525 0.0656 1.5495

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.1411 -174.6886 -168.6740 6.2944 4.0209 -6.9519

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