GENERAL INFO

Title: 000041416
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27487
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 23 Cl 3 N 2 O 3
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: -2527.68061416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0278 0.4794 -4.8637 5.2913

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.6435 -199.4168 -196.8494 4.4658 13.9042 -9.0554

JOB |

Energies

Energy Value Units
SCF Done: -2527.68050035 Eh
Zero-point correction 0.403067 Eh
Thermal correction to Energy 0.432559 Eh
Thermal correction to Enthalpy 0.433503 Eh
Thermal correction to Gibbs Free Energy 0.336108 Eh
Sum of electronic and zero-point Energies -2527.277433 Eh
Sum of electronic and thermal Energies -2527.247941 Eh
Sum of electronic and thermal Enthalpies -2527.246997 Eh
Sum of electronic and thermal Free Energies -2527.344392 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4354 1.4723 -4.4619 5.2922

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.0444 -203.0486 -193.9926 9.0031 -15.9094 5.9500

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