GENERAL INFO

Title: 000162186
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100357
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: -959.960479411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1065 -0.9715 -2.5073 2.9077

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5437 -133.2643 -126.3340 2.8049 -4.2948 -1.8698

JOB |

Energies

Energy Value Units
SCF Done: -959.960397858 Eh
Zero-point correction 0.395575 Eh
Thermal correction to Energy 0.415466 Eh
Thermal correction to Enthalpy 0.416410 Eh
Thermal correction to Gibbs Free Energy 0.343156 Eh
Sum of electronic and zero-point Energies -959.564823 Eh
Sum of electronic and thermal Energies -959.544932 Eh
Sum of electronic and thermal Enthalpies -959.543988 Eh
Sum of electronic and thermal Free Energies -959.617242 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0487 0.9101 -2.5547 2.9077

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0665 -132.8931 -126.4657 2.9498 4.5608 2.2712

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