GENERAL INFO

Title: 000241384
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146576
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H17NO
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: -863.030861587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0935 -0.6137 -1.6934 2.1071

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1862 -118.0696 -117.5574 0.1744 -7.5020 -2.2246

JOB |

Energies

Energy Value Units
SCF Done: -863.030892835 Eh
Zero-point correction 0.307550 Eh
Thermal correction to Energy 0.324045 Eh
Thermal correction to Enthalpy 0.324989 Eh
Thermal correction to Gibbs Free Energy 0.261735 Eh
Sum of electronic and zero-point Energies -862.723343 Eh
Sum of electronic and thermal Energies -862.706848 Eh
Sum of electronic and thermal Enthalpies -862.705904 Eh
Sum of electronic and thermal Free Energies -862.769158 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1811 -0.5646 -1.6517 2.1075

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4843 -117.8727 -118.5929 0.5255 -7.1546 -2.0440

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