GENERAL INFO

Title: 000037727
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25339
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: -959.969596395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8157 -1.7665 1.7864 2.6414

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3796 -129.5675 -137.8489 -0.9429 2.1769 -1.2569

JOB |

Energies

Energy Value Units
SCF Done: -959.969559146 Eh
Zero-point correction 0.393437 Eh
Thermal correction to Energy 0.415411 Eh
Thermal correction to Enthalpy 0.416356 Eh
Thermal correction to Gibbs Free Energy 0.340354 Eh
Sum of electronic and zero-point Energies -959.576123 Eh
Sum of electronic and thermal Energies -959.554148 Eh
Sum of electronic and thermal Enthalpies -959.553204 Eh
Sum of electronic and thermal Free Energies -959.629206 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5251 1.9835 -1.6626 2.6409

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1512 -129.1750 -137.8939 1.2654 -2.5560 -0.6949

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