GENERAL INFO

Title: 000226374
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146688
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: -1720.93833801 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0206 -0.4301 -2.4245 3.1852

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.1380 -179.2687 -169.3746 -5.4654 9.1278 2.2413

JOB |

Energies

Energy Value Units
SCF Done: -1720.93828329 Eh
Zero-point correction 0.408715 Eh
Thermal correction to Energy 0.436570 Eh
Thermal correction to Enthalpy 0.437515 Eh
Thermal correction to Gibbs Free Energy 0.346284 Eh
Sum of electronic and zero-point Energies -1720.529569 Eh
Sum of electronic and thermal Energies -1720.501713 Eh
Sum of electronic and thermal Enthalpies -1720.500769 Eh
Sum of electronic and thermal Free Energies -1720.591999 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5964 0.4612 2.7172 3.1850

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.0880 -177.7812 -172.2353 7.7765 10.4700 1.6513

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