GENERAL INFO

Title: 000244817
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148932
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: -1683.97759561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9810 -2.9887 4.0757 5.8677

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.1734 -162.3583 -180.4827 -4.2397 11.5439 -2.2288

JOB |

Energies

Energy Value Units
SCF Done: -1683.97758953 Eh
Zero-point correction 0.423131 Eh
Thermal correction to Energy 0.451596 Eh
Thermal correction to Enthalpy 0.452540 Eh
Thermal correction to Gibbs Free Energy 0.361860 Eh
Sum of electronic and zero-point Energies -1683.554459 Eh
Sum of electronic and thermal Energies -1683.525994 Eh
Sum of electronic and thermal Enthalpies -1683.525049 Eh
Sum of electronic and thermal Free Energies -1683.615730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2498 0.4428 -4.8656 5.8678

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.1687 -171.1818 -172.8448 -3.2699 13.8321 8.9596

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