GENERAL INFO

Title: 000071058
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46553
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: -959.963578456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1223 -3.1690 1.5304 3.5213

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8865 -135.9315 -133.3371 16.9979 -10.3365 6.0103

JOB |

Energies

Energy Value Units
SCF Done: -959.963562889 Eh
Zero-point correction 0.394684 Eh
Thermal correction to Energy 0.416003 Eh
Thermal correction to Enthalpy 0.416948 Eh
Thermal correction to Gibbs Free Energy 0.340039 Eh
Sum of electronic and zero-point Energies -959.568879 Eh
Sum of electronic and thermal Energies -959.547559 Eh
Sum of electronic and thermal Enthalpies -959.546615 Eh
Sum of electronic and thermal Free Energies -959.623524 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1149 3.3988 0.9118 3.5209

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1428 -139.7941 -131.8567 17.9339 6.7182 -6.2941

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