GENERAL INFO

Title: 000045557
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31752
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 26 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: -1667.96489005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8952 -0.4592 0.8747 4.0185

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.8495 -171.1244 -157.5797 7.0573 -1.5202 1.6817

JOB |

Energies

Energy Value Units
SCF Done: -1667.96485236 Eh
Zero-point correction 0.433961 Eh
Thermal correction to Energy 0.462751 Eh
Thermal correction to Enthalpy 0.463695 Eh
Thermal correction to Gibbs Free Energy 0.370063 Eh
Sum of electronic and zero-point Energies -1667.530892 Eh
Sum of electronic and thermal Energies -1667.502102 Eh
Sum of electronic and thermal Enthalpies -1667.501157 Eh
Sum of electronic and thermal Free Energies -1667.594789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9696 0.2375 0.5782 4.0185

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.0587 -170.3380 -157.4080 5.6741 -1.1150 -0.4398

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