GENERAL INFO

Title: 000043823
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29117
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -883.880807705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3954 -3.0370 0.3798 4.5712

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5612 -125.1698 -126.8583 2.0966 -2.5445 0.3922

JOB |

Energies

Energy Value Units
SCF Done: -883.880726877 Eh
Zero-point correction 0.388128 Eh
Thermal correction to Energy 0.405081 Eh
Thermal correction to Enthalpy 0.406025 Eh
Thermal correction to Gibbs Free Energy 0.341921 Eh
Sum of electronic and zero-point Energies -883.492599 Eh
Sum of electronic and thermal Energies -883.475646 Eh
Sum of electronic and thermal Enthalpies -883.474702 Eh
Sum of electronic and thermal Free Energies -883.538806 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4086 -2.7098 1.3915 4.5714

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4773 -125.0257 -126.9942 1.3239 -3.3698 -0.1867

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