GENERAL INFO

Title: 000213131
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125011
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H24N2O
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: -959.928161279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3162 0.7807 0.9100 1.2399

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7211 -123.7981 -130.4613 7.0011 -0.0574 -0.6921

JOB |

Energies

Energy Value Units
SCF Done: -959.928198178 Eh
Zero-point correction 0.395569 Eh
Thermal correction to Energy 0.415949 Eh
Thermal correction to Enthalpy 0.416893 Eh
Thermal correction to Gibbs Free Energy 0.346387 Eh
Sum of electronic and zero-point Energies -959.532629 Eh
Sum of electronic and thermal Energies -959.512249 Eh
Sum of electronic and thermal Enthalpies -959.511305 Eh
Sum of electronic and thermal Free Energies -959.581811 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4277 -0.7608 0.8805 1.2398

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5826 -139.1462 -130.4342 5.4585 0.9072 0.4859

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