GENERAL INFO

Title: 000094151
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61980
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 N 2 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: -921.865982388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0785 2.3615 -0.7888 3.9593

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1688 -131.1823 -132.3267 -0.7929 4.6189 10.1806

JOB |

Energies

Energy Value Units
SCF Done: -921.865830269 Eh
Zero-point correction 0.390611 Eh
Thermal correction to Energy 0.409865 Eh
Thermal correction to Enthalpy 0.410810 Eh
Thermal correction to Gibbs Free Energy 0.341937 Eh
Sum of electronic and zero-point Energies -921.475220 Eh
Sum of electronic and thermal Energies -921.455965 Eh
Sum of electronic and thermal Enthalpies -921.455021 Eh
Sum of electronic and thermal Free Energies -921.523893 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0596 -2.2555 1.1065 3.9589

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6383 -128.3624 -134.8934 0.1520 -4.5951 9.5962

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