GENERAL INFO

Title: 000200531
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120108
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 Cl 2 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: -1879.87705347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5175 1.5311 0.2236 2.9550

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.7736 -155.2610 -167.5976 15.2522 0.1315 -2.7086

JOB |

Energies

Energy Value Units
SCF Done: -1879.87695565 Eh
Zero-point correction 0.398694 Eh
Thermal correction to Energy 0.422020 Eh
Thermal correction to Enthalpy 0.422964 Eh
Thermal correction to Gibbs Free Energy 0.342168 Eh
Sum of electronic and zero-point Energies -1879.478261 Eh
Sum of electronic and thermal Energies -1879.454936 Eh
Sum of electronic and thermal Enthalpies -1879.453992 Eh
Sum of electronic and thermal Free Energies -1879.534788 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4571 1.5934 0.3942 2.9549

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.9879 -153.2531 -168.0985 13.6311 2.3215 -1.0915

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