GENERAL INFO

Title: 000214173
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128109
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H17NO2
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: -862.040714590 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7001 0.8799 1.1246 1.5903

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7921 -101.8930 -119.3594 1.3937 0.5346 -1.3089

JOB |

Energies

Energy Value Units
SCF Done: -862.040712540 Eh
Zero-point correction 0.297061 Eh
Thermal correction to Energy 0.313906 Eh
Thermal correction to Enthalpy 0.314851 Eh
Thermal correction to Gibbs Free Energy 0.252437 Eh
Sum of electronic and zero-point Energies -861.743652 Eh
Sum of electronic and thermal Energies -861.726806 Eh
Sum of electronic and thermal Enthalpies -861.725862 Eh
Sum of electronic and thermal Free Energies -861.788275 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7248 0.8917 -1.0992 1.5902

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7494 -101.8468 -119.1997 -1.2145 0.4852 1.6523

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