GENERAL INFO

Title: 000249110
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153582
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H19NO2
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: -863.276343377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0788 8.0712 1.0664 8.7041

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8293 -136.8323 -120.4446 -9.6855 -2.8144 -2.9924

JOB |

Energies

Energy Value Units
SCF Done: -863.276240966 Eh
Zero-point correction 0.321887 Eh
Thermal correction to Energy 0.338621 Eh
Thermal correction to Enthalpy 0.339565 Eh
Thermal correction to Gibbs Free Energy 0.276590 Eh
Sum of electronic and zero-point Energies -862.954354 Eh
Sum of electronic and thermal Energies -862.937620 Eh
Sum of electronic and thermal Enthalpies -862.936676 Eh
Sum of electronic and thermal Free Energies -862.999651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5491 -8.3213 0.0418 8.7031

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9921 -139.6768 -120.0101 -6.6092 0.1216 0.1421

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