GENERAL INFO

Title: 000041413
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27499
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: -2527.68042084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5131 -1.4306 -3.5757 6.7250

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.6283 -212.2426 -193.8597 6.4424 1.3365 7.6493

JOB |

Energies

Energy Value Units
SCF Done: -2527.68048503 Eh
Zero-point correction 0.401573 Eh
Thermal correction to Energy 0.431294 Eh
Thermal correction to Enthalpy 0.432238 Eh
Thermal correction to Gibbs Free Energy 0.335308 Eh
Sum of electronic and zero-point Energies -2527.278912 Eh
Sum of electronic and thermal Energies -2527.249191 Eh
Sum of electronic and thermal Enthalpies -2527.248247 Eh
Sum of electronic and thermal Free Energies -2527.345177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6219 1.7454 3.2543 6.7263

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.9121 -212.1268 -192.8301 -11.7274 0.9859 1.9585

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