GENERAL INFO

Title: 000211841
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125656
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H24N2O2
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: -1035.06982600 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7021 0.8461 2.3164 3.6583

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.0413 -130.4203 -134.8530 -7.8033 -3.3955 1.7833

JOB |

Energies

Energy Value Units
SCF Done: -1035.06987196 Eh
Zero-point correction 0.398973 Eh
Thermal correction to Energy 0.421212 Eh
Thermal correction to Enthalpy 0.422156 Eh
Thermal correction to Gibbs Free Energy 0.346684 Eh
Sum of electronic and zero-point Energies -1034.670899 Eh
Sum of electronic and thermal Energies -1034.648660 Eh
Sum of electronic and thermal Enthalpies -1034.647716 Eh
Sum of electronic and thermal Free Energies -1034.723188 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6933 0.5712 2.4084 3.6580

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.0869 -129.4716 -135.1335 -5.0804 -3.8695 1.8804

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