GENERAL INFO

Title: 000164405
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100599
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 N 1 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: -863.256956575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9665 2.5835 2.7471 5.4730

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8070 -116.3261 -118.3146 15.5887 -1.2549 -0.3309

JOB |

Energies

Energy Value Units
SCF Done: -863.256941846 Eh
Zero-point correction 0.320362 Eh
Thermal correction to Energy 0.339026 Eh
Thermal correction to Enthalpy 0.339970 Eh
Thermal correction to Gibbs Free Energy 0.271026 Eh
Sum of electronic and zero-point Energies -862.936580 Eh
Sum of electronic and thermal Energies -862.917916 Eh
Sum of electronic and thermal Enthalpies -862.916971 Eh
Sum of electronic and thermal Free Energies -862.985916 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9794 2.2760 -2.9893 5.4728

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8894 -116.1223 -118.4405 -15.6227 0.4097 0.0913

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