GENERAL INFO

Title: 000180042
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109759
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -959.927705664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0990 -2.2136 -2.5924 3.5817

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6672 -124.2266 -137.8447 -8.8737 5.4090 -0.7642

JOB |

Energies

Energy Value Units
SCF Done: -959.927703948 Eh
Zero-point correction 0.391217 Eh
Thermal correction to Energy 0.413737 Eh
Thermal correction to Enthalpy 0.414681 Eh
Thermal correction to Gibbs Free Energy 0.337477 Eh
Sum of electronic and zero-point Energies -959.536487 Eh
Sum of electronic and thermal Energies -959.513967 Eh
Sum of electronic and thermal Enthalpies -959.513023 Eh
Sum of electronic and thermal Free Energies -959.590227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2496 2.4313 -2.3144 3.5818

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4121 -124.3203 -137.6032 -8.0108 -6.0669 2.5746

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