GENERAL INFO

Title: 000213922
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128252
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: -1035.08975305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4972 -3.9371 1.0378 4.3381

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9097 -131.1181 -145.2030 -6.3800 -5.1134 2.7816

JOB |

Energies

Energy Value Units
SCF Done: -1035.08968528 Eh
Zero-point correction 0.398991 Eh
Thermal correction to Energy 0.421301 Eh
Thermal correction to Enthalpy 0.422245 Eh
Thermal correction to Gibbs Free Energy 0.344428 Eh
Sum of electronic and zero-point Energies -1034.690694 Eh
Sum of electronic and thermal Energies -1034.668385 Eh
Sum of electronic and thermal Enthalpies -1034.667441 Eh
Sum of electronic and thermal Free Energies -1034.745258 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2042 3.3567 -1.6405 4.3379

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6676 -129.0060 -143.6597 0.0639 3.4317 3.3480

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