GENERAL INFO

Title: 000154977
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97279
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 23 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: -1607.69561185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7623 -3.7629 0.9983 6.1511

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3413 -169.4779 -166.9297 35.7161 1.2116 5.0704

JOB |

Energies

Energy Value Units
SCF Done: -1607.69562043 Eh
Zero-point correction 0.397066 Eh
Thermal correction to Energy 0.423267 Eh
Thermal correction to Enthalpy 0.424212 Eh
Thermal correction to Gibbs Free Energy 0.336440 Eh
Sum of electronic and zero-point Energies -1607.298554 Eh
Sum of electronic and thermal Energies -1607.272353 Eh
Sum of electronic and thermal Enthalpies -1607.271409 Eh
Sum of electronic and thermal Free Energies -1607.359180 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3333 2.8990 0.9911 6.1506

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.0708 -155.6556 -166.9323 36.1000 -0.2759 -4.8344

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