GENERAL INFO

Title: 000054397
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34833
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 30 Cl 1 N 3 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: -1742.66382948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3555 -0.0591 -4.9056 4.9188

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.1775 -175.6587 -192.6084 9.1136 4.1289 19.3297

JOB |

Energies

Energy Value Units
SCF Done: -1742.66382009 Eh
Zero-point correction 0.491631 Eh
Thermal correction to Energy 0.523185 Eh
Thermal correction to Enthalpy 0.524129 Eh
Thermal correction to Gibbs Free Energy 0.422879 Eh
Sum of electronic and zero-point Energies -1742.172189 Eh
Sum of electronic and thermal Energies -1742.140635 Eh
Sum of electronic and thermal Enthalpies -1742.139691 Eh
Sum of electronic and thermal Free Energies -1742.240941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6485 -0.0591 4.8761 4.9194

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.1208 -174.8353 -191.6557 -10.5552 0.8190 -19.0575

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