GENERAL INFO

Title: 000005953
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3958
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 N 2 O 2
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: -1035.04606116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8423 -2.9773 -0.6358 3.1588

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4844 -134.7450 -144.7953 -15.5010 -0.6462 -6.1773

JOB |

Energies

Energy Value Units
SCF Done: -1035.04601230 Eh
Zero-point correction 0.399560 Eh
Thermal correction to Energy 0.420233 Eh
Thermal correction to Enthalpy 0.421177 Eh
Thermal correction to Gibbs Free Energy 0.350408 Eh
Sum of electronic and zero-point Energies -1034.646453 Eh
Sum of electronic and thermal Energies -1034.625779 Eh
Sum of electronic and thermal Enthalpies -1034.624835 Eh
Sum of electronic and thermal Free Energies -1034.695604 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8429 2.8711 1.0115 3.1586

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2566 -133.9102 -146.1122 15.5325 2.8241 -4.6486

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