GENERAL INFO

Title: 000223228
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131958
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H26ClNO
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: -1366.43123984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6275 -0.3886 -2.5411 5.2936

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.9057 -137.9760 -142.4627 -7.4758 -0.5249 -7.2185

JOB |

Energies

Energy Value Units
SCF Done: -1366.43126293 Eh
Zero-point correction 0.411694 Eh
Thermal correction to Energy 0.435367 Eh
Thermal correction to Enthalpy 0.436311 Eh
Thermal correction to Gibbs Free Energy 0.353503 Eh
Sum of electronic and zero-point Energies -1366.019569 Eh
Sum of electronic and thermal Energies -1365.995896 Eh
Sum of electronic and thermal Enthalpies -1365.994952 Eh
Sum of electronic and thermal Free Energies -1366.077760 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5241 0.7783 -2.6350 5.2931

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.4378 -139.0937 -142.8990 -8.9817 -0.1381 6.9237

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