GENERAL INFO

Title: 000205882
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124493
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H25ClN2O4
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: -1683.96760151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0394 6.3501 -1.7957 6.6805

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.5165 -169.8266 -170.1908 6.6712 -8.8067 3.0151

JOB |

Energies

Energy Value Units
SCF Done: -1683.96755018 Eh
Zero-point correction 0.423560 Eh
Thermal correction to Energy 0.451747 Eh
Thermal correction to Enthalpy 0.452691 Eh
Thermal correction to Gibbs Free Energy 0.361213 Eh
Sum of electronic and zero-point Energies -1683.543990 Eh
Sum of electronic and thermal Energies -1683.515803 Eh
Sum of electronic and thermal Enthalpies -1683.514859 Eh
Sum of electronic and thermal Free Energies -1683.606338 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6387 6.3190 2.0756 6.6817

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.1570 -172.6890 -166.1855 11.2426 -4.5371 0.7129

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