GENERAL INFO

Title: 000036469
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23859
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 21 Cl 1 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: -1568.43462083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4194 -3.5376 -1.5375 5.1546

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6740 -154.2406 -162.3996 -1.6033 5.5189 -4.8715

JOB |

Energies

Energy Value Units
SCF Done: -1568.43470284 Eh
Zero-point correction 0.370350 Eh
Thermal correction to Energy 0.394616 Eh
Thermal correction to Enthalpy 0.395560 Eh
Thermal correction to Gibbs Free Energy 0.314866 Eh
Sum of electronic and zero-point Energies -1568.064353 Eh
Sum of electronic and thermal Energies -1568.040087 Eh
Sum of electronic and thermal Enthalpies -1568.039143 Eh
Sum of electronic and thermal Free Energies -1568.119836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2374 3.6179 1.7322 5.1547

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9478 -152.6940 -163.0690 5.3268 -6.7227 -4.7725

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