GENERAL INFO

Title: 000218656
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129387
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: -1681.62087421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2356 -1.1396 -0.5087 5.3823

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.2600 -163.9194 -174.3829 13.8167 -10.6313 -5.0748

JOB |

Energies

Energy Value Units
SCF Done: -1681.62088844 Eh
Zero-point correction 0.379509 Eh
Thermal correction to Energy 0.405049 Eh
Thermal correction to Enthalpy 0.405993 Eh
Thermal correction to Gibbs Free Energy 0.321892 Eh
Sum of electronic and zero-point Energies -1681.241379 Eh
Sum of electronic and thermal Energies -1681.215840 Eh
Sum of electronic and thermal Enthalpies -1681.214896 Eh
Sum of electronic and thermal Free Energies -1681.298997 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8898 1.4470 -1.7207 5.3819

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.7469 -165.0895 -172.9324 15.8500 9.3620 3.3164

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