GENERAL INFO

Title: 000269221
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163851
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H21ClN2O4
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: -1681.68413306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7874 -1.7907 2.5789 3.2368

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.0639 -160.4638 -171.4936 -10.5504 -18.1008 2.5292

JOB |

Energies

Energy Value Units
SCF Done: -1681.68407377 Eh
Zero-point correction 0.378917 Eh
Thermal correction to Energy 0.405856 Eh
Thermal correction to Enthalpy 0.406800 Eh
Thermal correction to Gibbs Free Energy 0.317764 Eh
Sum of electronic and zero-point Energies -1681.305157 Eh
Sum of electronic and thermal Energies -1681.278218 Eh
Sum of electronic and thermal Enthalpies -1681.277274 Eh
Sum of electronic and thermal Free Energies -1681.366309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5974 2.3441 -2.1515 3.2374

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.1647 -162.3105 -167.0082 6.8796 19.6270 3.8744

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