GENERAL INFO

Title: 000133008
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68588
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 25 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: -1534.65952108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4974 -3.9681 0.6097 4.2848

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.6599 -166.5796 -162.6418 -2.4162 0.1824 -0.4966

JOB |

Energies

Energy Value Units
SCF Done: -1534.65943118 Eh
Zero-point correction 0.424534 Eh
Thermal correction to Energy 0.448549 Eh
Thermal correction to Enthalpy 0.449493 Eh
Thermal correction to Gibbs Free Energy 0.366061 Eh
Sum of electronic and zero-point Energies -1534.234897 Eh
Sum of electronic and thermal Energies -1534.210882 Eh
Sum of electronic and thermal Enthalpies -1534.209938 Eh
Sum of electronic and thermal Free Energies -1534.293370 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4978 3.5951 -1.7856 4.2845

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.4968 -165.1873 -164.2580 -0.8561 0.2777 1.9462

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