GENERAL INFO

Title: 000055863
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36867
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: -959.950954996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0595 -0.1321 0.3531 4.0769

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6224 -142.7372 -133.2981 -9.0173 -2.4665 -0.0633

JOB |

Energies

Energy Value Units
SCF Done: -959.950933255 Eh
Zero-point correction 0.395976 Eh
Thermal correction to Energy 0.416876 Eh
Thermal correction to Enthalpy 0.417821 Eh
Thermal correction to Gibbs Free Energy 0.346262 Eh
Sum of electronic and zero-point Energies -959.554957 Eh
Sum of electronic and thermal Energies -959.534057 Eh
Sum of electronic and thermal Enthalpies -959.533113 Eh
Sum of electronic and thermal Free Energies -959.604672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0539 -0.2102 0.3778 4.0769

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7740 -143.1556 -133.3559 -8.4245 -1.7345 0.5655

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