GENERAL INFO

Title: 000064432
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40058
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 N 2 O 2
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: -958.984442622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7377 0.1571 1.6730 2.4173

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5283 -141.7659 -133.1200 -18.0478 -6.4742 -3.9963

JOB |

Energies

Energy Value Units
SCF Done: -958.984321219 Eh
Zero-point correction 0.391836 Eh
Thermal correction to Energy 0.409715 Eh
Thermal correction to Enthalpy 0.410660 Eh
Thermal correction to Gibbs Free Energy 0.344774 Eh
Sum of electronic and zero-point Energies -958.592485 Eh
Sum of electronic and thermal Energies -958.574606 Eh
Sum of electronic and thermal Enthalpies -958.573662 Eh
Sum of electronic and thermal Free Energies -958.639547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7646 -0.6095 1.5356 2.4173

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0239 -143.1402 -131.6201 -19.2406 1.4635 0.7658

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