GENERAL INFO

Title: 000278254
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177124
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: -862.076808403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8715 -1.8325 0.7600 2.7273

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9259 -101.9394 -117.0002 0.2253 4.7162 -2.5646

JOB |

Energies

Energy Value Units
SCF Done: -862.076878794 Eh
Zero-point correction 0.297174 Eh
Thermal correction to Energy 0.315570 Eh
Thermal correction to Enthalpy 0.316515 Eh
Thermal correction to Gibbs Free Energy 0.248155 Eh
Sum of electronic and zero-point Energies -861.779704 Eh
Sum of electronic and thermal Energies -861.761308 Eh
Sum of electronic and thermal Enthalpies -861.760364 Eh
Sum of electronic and thermal Free Energies -861.828724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0133 -1.6007 0.9059 2.7269

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9038 -101.4851 -117.4708 1.0759 3.2608 -3.3672

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