GENERAL INFO

Title: 000272641
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171081
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H15NO2
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: -860.827010961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0589 -1.8158 -2.2252 3.0610

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1797 -100.5815 -124.7843 -2.2330 -2.0154 -3.3428

JOB |

Energies

Energy Value Units
SCF Done: -860.826997506 Eh
Zero-point correction 0.273725 Eh
Thermal correction to Energy 0.292112 Eh
Thermal correction to Enthalpy 0.293057 Eh
Thermal correction to Gibbs Free Energy 0.222650 Eh
Sum of electronic and zero-point Energies -860.553272 Eh
Sum of electronic and thermal Energies -860.534885 Eh
Sum of electronic and thermal Enthalpies -860.533941 Eh
Sum of electronic and thermal Free Energies -860.604348 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1162 1.7835 -2.2233 3.0610

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0868 -100.1194 -124.9178 2.0156 -2.0006 3.1051

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