GENERAL INFO

Title: 000064531
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40022
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 28 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: -962.367584544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7063 1.9087 -2.9536 3.5869

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5786 -147.6662 -135.7340 -4.7924 5.1720 6.1151

JOB |

Energies

Energy Value Units
SCF Done: -962.367453962 Eh
Zero-point correction 0.442561 Eh
Thermal correction to Energy 0.463228 Eh
Thermal correction to Enthalpy 0.464173 Eh
Thermal correction to Gibbs Free Energy 0.393457 Eh
Sum of electronic and zero-point Energies -961.924892 Eh
Sum of electronic and thermal Energies -961.904226 Eh
Sum of electronic and thermal Enthalpies -961.903281 Eh
Sum of electronic and thermal Free Energies -961.973997 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2115 -2.3911 2.6654 3.5870

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1595 -149.1049 -135.7233 5.3447 -4.1930 4.6409

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