GENERAL INFO

Title: 000081862
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52805
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 20 Cl 3 N 3 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: -2467.26954362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4336 -3.2578 0.4714 9.9914

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.1303 -186.1861 -178.5067 13.9143 -9.7545 -0.9621

JOB |

Energies

Energy Value Units
SCF Done: -2467.26960032 Eh
Zero-point correction 0.358917 Eh
Thermal correction to Energy 0.387825 Eh
Thermal correction to Enthalpy 0.388769 Eh
Thermal correction to Gibbs Free Energy 0.293622 Eh
Sum of electronic and zero-point Energies -2466.910683 Eh
Sum of electronic and thermal Energies -2466.881776 Eh
Sum of electronic and thermal Enthalpies -2466.880832 Eh
Sum of electronic and thermal Free Energies -2466.975978 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.4467 3.0920 -0.9947 9.9895

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.7498 -184.2334 -180.5090 19.2974 2.7316 3.1240

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