GENERAL INFO

Title: 000064197
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40186
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: -844.631225333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1895 -4.0277 2.9449 5.9218

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3169 -119.6102 -120.1292 14.5227 -6.0325 2.0956

JOB |

Energies

Energy Value Units
SCF Done: -844.631036460 Eh
Zero-point correction 0.359955 Eh
Thermal correction to Energy 0.376373 Eh
Thermal correction to Enthalpy 0.377317 Eh
Thermal correction to Gibbs Free Energy 0.314473 Eh
Sum of electronic and zero-point Energies -844.271081 Eh
Sum of electronic and thermal Energies -844.254663 Eh
Sum of electronic and thermal Enthalpies -844.253719 Eh
Sum of electronic and thermal Free Energies -844.316564 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1913 4.1767 -2.7271 5.9217

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1176 -119.9371 -119.8830 -15.3870 5.5939 2.0994

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