GENERAL INFO

Title: 000048310
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30533
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 32 Cl 2 N 1 O 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2019.06070048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.3002 -12.8995 -0.3981 20.7906

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9402 -134.7895 -171.2664 -22.4117 -1.6386 1.4025

JOB |

Energies

Energy Value Units
SCF Done: -2019.06060760 Eh
Zero-point correction 0.501796 Eh
Thermal correction to Energy 0.531117 Eh
Thermal correction to Enthalpy 0.532061 Eh
Thermal correction to Gibbs Free Energy 0.439349 Eh
Sum of electronic and zero-point Energies -2018.558812 Eh
Sum of electronic and thermal Energies -2018.529490 Eh
Sum of electronic and thermal Enthalpies -2018.528546 Eh
Sum of electronic and thermal Free Energies -2018.621259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
19.0553 -10.6957 0.1606 21.8524

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4949 -137.9688 -171.1026 -20.0163 2.3191 1.2951

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