GENERAL INFO

Title: 000257828
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161544
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: -863.197587041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3472 -2.8083 -1.0235 6.1259

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.3736 -120.4748 -110.4043 -17.7927 -6.6618 -4.1023

JOB |

Energies

Energy Value Units
SCF Done: -863.197589597 Eh
Zero-point correction 0.319140 Eh
Thermal correction to Energy 0.337020 Eh
Thermal correction to Enthalpy 0.337965 Eh
Thermal correction to Gibbs Free Energy 0.268943 Eh
Sum of electronic and zero-point Energies -862.878450 Eh
Sum of electronic and thermal Energies -862.860569 Eh
Sum of electronic and thermal Enthalpies -862.859625 Eh
Sum of electronic and thermal Free Energies -862.928647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3731 2.9416 -0.0779 6.1261

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.3980 -121.6381 -108.9607 18.5090 -0.5612 0.4903

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