GENERAL INFO

Title: 000038095
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25112
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 27 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: -1648.10349759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7538 0.4906 -0.6514 4.8232

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.0363 -171.9055 -173.5514 -10.0062 -2.4487 -1.2246

JOB |

Energies

Energy Value Units
SCF Done: -1648.10348921 Eh
Zero-point correction 0.450130 Eh
Thermal correction to Energy 0.476213 Eh
Thermal correction to Enthalpy 0.477157 Eh
Thermal correction to Gibbs Free Energy 0.390752 Eh
Sum of electronic and zero-point Energies -1647.653360 Eh
Sum of electronic and thermal Energies -1647.627276 Eh
Sum of electronic and thermal Enthalpies -1647.626332 Eh
Sum of electronic and thermal Free Energies -1647.712737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6167 -0.7483 -1.1774 4.8229

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.3561 -170.6714 -174.1736 -9.4785 3.7723 2.1965

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