GENERAL INFO

Title: 000002350
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8859
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 25 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: -1608.86773806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4944 -4.6006 4.9108 6.7473

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.0870 -157.6429 -159.5660 -16.0797 3.0103 0.1796

JOB |

Energies

Energy Value Units
SCF Done: -1608.86779615 Eh
Zero-point correction 0.421049 Eh
Thermal correction to Energy 0.446944 Eh
Thermal correction to Enthalpy 0.447888 Eh
Thermal correction to Gibbs Free Energy 0.357721 Eh
Sum of electronic and zero-point Energies -1608.446748 Eh
Sum of electronic and thermal Energies -1608.420853 Eh
Sum of electronic and thermal Enthalpies -1608.419908 Eh
Sum of electronic and thermal Free Energies -1608.510075 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0644 5.9540 -2.9892 6.7468

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.3265 -152.9723 -159.9163 13.4417 4.5817 -0.5295

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