GENERAL INFO

Title: 000185459
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111087
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 25 Cl 1 N 2 O 3
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: -1646.94494445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7776 2.0959 -0.8767 3.5883

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3427 -171.8472 -165.1659 14.3141 8.0642 -0.5337

JOB |

Energies

Energy Value Units
SCF Done: -1646.94486001 Eh
Zero-point correction 0.426759 Eh
Thermal correction to Energy 0.452783 Eh
Thermal correction to Enthalpy 0.453727 Eh
Thermal correction to Gibbs Free Energy 0.367039 Eh
Sum of electronic and zero-point Energies -1646.518101 Eh
Sum of electronic and thermal Energies -1646.492077 Eh
Sum of electronic and thermal Enthalpies -1646.491133 Eh
Sum of electronic and thermal Free Energies -1646.577821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7831 -2.2456 -0.2910 3.5879

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4374 -171.2571 -164.9438 12.0973 -11.9739 1.8211

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