GENERAL INFO

Title: 000086298
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53754
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 22 Cl 1 N 1 O 4
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: -1627.49677506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2750 0.8056 -2.7197 4.3325

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.1840 -171.8599 -169.8027 3.4277 -5.0745 -7.9482

JOB |

Energies

Energy Value Units
SCF Done: -1627.49668058 Eh
Zero-point correction 0.385151 Eh
Thermal correction to Energy 0.411223 Eh
Thermal correction to Enthalpy 0.412167 Eh
Thermal correction to Gibbs Free Energy 0.326410 Eh
Sum of electronic and zero-point Energies -1627.111530 Eh
Sum of electronic and thermal Energies -1627.085458 Eh
Sum of electronic and thermal Enthalpies -1627.084513 Eh
Sum of electronic and thermal Free Energies -1627.170270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4419 -0.3589 -2.6072 4.3328

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.0419 -172.1930 -170.6326 1.3596 5.9344 7.3175

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