GENERAL INFO

Title: 000043821
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29116
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 22 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: -844.632349148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4548 -1.4669 2.3134 4.4090

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0911 -122.8326 -118.9417 -3.5375 -1.3651 0.5037

JOB |

Energies

Energy Value Units
SCF Done: -844.632048187 Eh
Zero-point correction 0.359922 Eh
Thermal correction to Energy 0.375453 Eh
Thermal correction to Enthalpy 0.376397 Eh
Thermal correction to Gibbs Free Energy 0.316369 Eh
Sum of electronic and zero-point Energies -844.272126 Eh
Sum of electronic and thermal Energies -844.256595 Eh
Sum of electronic and thermal Enthalpies -844.255651 Eh
Sum of electronic and thermal Free Energies -844.315679 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4541 1.6463 -2.1907 4.4091

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9088 -122.9097 -118.9201 3.2238 1.9561 0.1851

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