GENERAL INFO

Title: 000026737
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18984
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 23 Cl 1 N 2 O 1
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: -1457.39739384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4355 -1.4428 -1.0471 6.6779

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.2374 -142.7956 -158.4979 -13.4900 3.3157 0.3739

JOB |

Energies

Energy Value Units
SCF Done: -1457.39736125 Eh
Zero-point correction 0.391489 Eh
Thermal correction to Energy 0.414061 Eh
Thermal correction to Enthalpy 0.415005 Eh
Thermal correction to Gibbs Free Energy 0.336839 Eh
Sum of electronic and zero-point Energies -1457.005872 Eh
Sum of electronic and thermal Energies -1456.983301 Eh
Sum of electronic and thermal Enthalpies -1456.982356 Eh
Sum of electronic and thermal Free Energies -1457.060522 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4448 1.2570 1.2161 6.6779

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.8951 -142.9653 -158.0140 13.0206 -1.7717 2.7889

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