GENERAL INFO

Title: 000200544
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120101
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 29 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: -1649.25389158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1784 -0.3470 1.8936 2.2571

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.4906 -157.5109 -175.0153 4.3663 11.4377 -1.0188

JOB |

Energies

Energy Value Units
SCF Done: -1649.25369511 Eh
Zero-point correction 0.470950 Eh
Thermal correction to Energy 0.498421 Eh
Thermal correction to Enthalpy 0.499365 Eh
Thermal correction to Gibbs Free Energy 0.409958 Eh
Sum of electronic and zero-point Energies -1648.782745 Eh
Sum of electronic and thermal Energies -1648.755274 Eh
Sum of electronic and thermal Enthalpies -1648.754330 Eh
Sum of electronic and thermal Free Energies -1648.843737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1606 0.1331 -1.9310 2.2569

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.1781 -157.8566 -174.1010 -5.4398 -10.5760 -2.6559

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