GENERAL INFO

Title: 000050626
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32788
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 28 Cl 1 N 1 O 1
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: -1367.63883916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5184 -0.4773 2.1414 4.1464

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.1561 -137.4914 -153.9075 -10.1867 8.0212 -1.3641

JOB |

Energies

Energy Value Units
SCF Done: -1367.63877954 Eh
Zero-point correction 0.434791 Eh
Thermal correction to Energy 0.458825 Eh
Thermal correction to Enthalpy 0.459769 Eh
Thermal correction to Gibbs Free Energy 0.378387 Eh
Sum of electronic and zero-point Energies -1367.203988 Eh
Sum of electronic and thermal Energies -1367.179955 Eh
Sum of electronic and thermal Enthalpies -1367.179010 Eh
Sum of electronic and thermal Free Energies -1367.260393 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3897 -0.5844 -2.3155 4.1465

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.0567 -136.9660 -153.4547 9.3377 7.8760 1.8937

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