GENERAL INFO

Title: 000230762
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140539
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H24ClNO
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: -1365.22249986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0020 0.0958 -0.0853 2.0061

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.9781 -139.8769 -147.0016 -13.9571 -4.8265 -2.9006

JOB |

Energies

Energy Value Units
SCF Done: -1365.22244152 Eh
Zero-point correction 0.387665 Eh
Thermal correction to Energy 0.411504 Eh
Thermal correction to Enthalpy 0.412448 Eh
Thermal correction to Gibbs Free Energy 0.329877 Eh
Sum of electronic and zero-point Energies -1364.834776 Eh
Sum of electronic and thermal Energies -1364.810938 Eh
Sum of electronic and thermal Enthalpies -1364.809994 Eh
Sum of electronic and thermal Free Energies -1364.892565 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9497 0.3522 0.3211 2.0071

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.8867 -142.4476 -139.5199 9.2776 3.3942 5.4875

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