GENERAL INFO

Title: 000277947
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177362
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: -863.307943664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3500 -1.9214 -1.1635 2.2733

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2976 -117.7239 -116.3871 0.5610 -4.3870 5.4485

JOB |

Energies

Energy Value Units
SCF Done: -863.307868263 Eh
Zero-point correction 0.323040 Eh
Thermal correction to Energy 0.339834 Eh
Thermal correction to Enthalpy 0.340778 Eh
Thermal correction to Gibbs Free Energy 0.275708 Eh
Sum of electronic and zero-point Energies -862.984828 Eh
Sum of electronic and thermal Energies -862.968034 Eh
Sum of electronic and thermal Enthalpies -862.967090 Eh
Sum of electronic and thermal Free Energies -863.032161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2929 -2.2117 0.4365 2.2733

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4604 -111.8635 -122.5684 -2.1665 -3.2902 1.3039

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