GENERAL INFO

Title: 000290007
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182935
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H23Cl2N3O2
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: -2047.24043647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3221 1.2254 -0.8168 5.5221

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.3554 -175.2501 -196.3357 6.9488 2.2497 -17.8086

JOB |

Energies

Energy Value Units
SCF Done: -2047.24042420 Eh
Zero-point correction 0.402550 Eh
Thermal correction to Energy 0.429182 Eh
Thermal correction to Enthalpy 0.430127 Eh
Thermal correction to Gibbs Free Energy 0.338742 Eh
Sum of electronic and zero-point Energies -2046.837875 Eh
Sum of electronic and thermal Energies -2046.811242 Eh
Sum of electronic and thermal Enthalpies -2046.810298 Eh
Sum of electronic and thermal Free Energies -2046.901682 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4236 0.5501 -0.8817 5.5223

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.6527 -189.5870 -181.2665 6.2401 1.7073 -20.5900

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