GENERAL INFO

Title: 000052585
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33928
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 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: -1955.05914380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0005 4.2717 4.2717

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.6328 -165.8550 -189.2005 2.7721 0.0010 0.0028

JOB |

Energies

Energy Value Units
SCF Done: -1955.05914969 Eh
Zero-point correction 0.404550 Eh
Thermal correction to Energy 0.429190 Eh
Thermal correction to Enthalpy 0.430134 Eh
Thermal correction to Gibbs Free Energy 0.347602 Eh
Sum of electronic and zero-point Energies -1954.654599 Eh
Sum of electronic and thermal Energies -1954.629959 Eh
Sum of electronic and thermal Enthalpies -1954.629015 Eh
Sum of electronic and thermal Free Energies -1954.711547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -4.2716 0.0001 4.2716

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.5973 -185.8300 -165.8903 -0.0001 2.7512 0.0006

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