GENERAL INFO

Title: 000206712
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123896
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: -1035.09623906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2256 1.5057 -1.9369 2.4636

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3770 -140.5898 -140.6217 1.0497 11.3586 8.4615

JOB |

Energies

Energy Value Units
SCF Done: -1035.09628703 Eh
Zero-point correction 0.397768 Eh
Thermal correction to Energy 0.419832 Eh
Thermal correction to Enthalpy 0.420776 Eh
Thermal correction to Gibbs Free Energy 0.343019 Eh
Sum of electronic and zero-point Energies -1034.698519 Eh
Sum of electronic and thermal Energies -1034.676455 Eh
Sum of electronic and thermal Enthalpies -1034.675511 Eh
Sum of electronic and thermal Free Energies -1034.753269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5815 -1.8899 0.0182 2.4643

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4246 -154.7374 -130.7152 0.4425 -6.9346 1.1432

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