GENERAL INFO

Title: 000211487
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126206
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H24Cl2N2O2
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: -1955.03751684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6206 -1.9345 -3.7975 5.5921

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.1026 -160.5330 -169.2231 -2.2170 -1.7775 1.6039

JOB |

Energies

Energy Value Units
SCF Done: -1955.03758224 Eh
Zero-point correction 0.399706 Eh
Thermal correction to Energy 0.426891 Eh
Thermal correction to Enthalpy 0.427835 Eh
Thermal correction to Gibbs Free Energy 0.337930 Eh
Sum of electronic and zero-point Energies -1954.637876 Eh
Sum of electronic and thermal Energies -1954.610691 Eh
Sum of electronic and thermal Enthalpies -1954.609747 Eh
Sum of electronic and thermal Free Energies -1954.699653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5325 -2.2433 -3.7096 5.5921

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.4871 -162.0019 -169.2913 -3.0426 -1.1053 1.1120

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