GENERAL INFO

Title: 000218636
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129398
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H23ClN2O4
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: -1720.86376542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4529 -0.9015 0.9671 5.6109

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.4537 -168.5531 -180.7175 -14.6227 -10.0595 4.6919

JOB |

Energies

Energy Value Units
SCF Done: -1720.86370397 Eh
Zero-point correction 0.406836 Eh
Thermal correction to Energy 0.433948 Eh
Thermal correction to Enthalpy 0.434892 Eh
Thermal correction to Gibbs Free Energy 0.347529 Eh
Sum of electronic and zero-point Energies -1720.456868 Eh
Sum of electronic and thermal Energies -1720.429756 Eh
Sum of electronic and thermal Enthalpies -1720.428812 Eh
Sum of electronic and thermal Free Energies -1720.516175 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0044 1.0871 2.2913 5.6103

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.6634 -170.2784 -178.6704 -16.7086 8.4613 -2.8759

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