GENERAL INFO

Title: 000055227
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37245
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -997.047353034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7524 -0.4323 4.1058 4.4850

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6934 -135.3649 -130.6594 5.7186 2.2657 -0.3378

JOB |

Energies

Energy Value Units
SCF Done: -997.047295787 Eh
Zero-point correction 0.389107 Eh
Thermal correction to Energy 0.412966 Eh
Thermal correction to Enthalpy 0.413910 Eh
Thermal correction to Gibbs Free Energy 0.333250 Eh
Sum of electronic and zero-point Energies -996.658189 Eh
Sum of electronic and thermal Energies -996.634329 Eh
Sum of electronic and thermal Enthalpies -996.633385 Eh
Sum of electronic and thermal Free Energies -996.714046 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7967 4.0821 -0.4779 4.4855

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5554 -130.6276 -135.4429 0.6669 -5.6662 -0.7810

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