GENERAL INFO

Title: 000192655
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114531
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 26 Cl 2 N 2 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2070.41774922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9566 -0.1841 0.7006 1.1999

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.6475 -171.5519 -193.4821 12.0797 -10.7168 -1.5119

JOB |

Energies

Energy Value Units
SCF Done: -2070.41768126 Eh
Zero-point correction 0.443791 Eh
Thermal correction to Energy 0.471144 Eh
Thermal correction to Enthalpy 0.472088 Eh
Thermal correction to Gibbs Free Energy 0.382789 Eh
Sum of electronic and zero-point Energies -2069.973890 Eh
Sum of electronic and thermal Energies -2069.946537 Eh
Sum of electronic and thermal Enthalpies -2069.945593 Eh
Sum of electronic and thermal Free Energies -2070.034892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7836 -0.1053 -0.9032 1.2004

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.7332 -176.7025 -183.4956 -2.0189 7.8770 -11.2174

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