GENERAL INFO

Title: 000290892
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182317
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15NO
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: -709.601898818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4950 -2.2895 -0.5935 2.7981

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3753 -93.8201 -97.8639 0.1979 -1.6049 -7.1632

JOB |

Energies

Energy Value Units
SCF Done: -709.601889152 Eh
Zero-point correction 0.258353 Eh
Thermal correction to Energy 0.273702 Eh
Thermal correction to Enthalpy 0.274646 Eh
Thermal correction to Gibbs Free Energy 0.213292 Eh
Sum of electronic and zero-point Energies -709.343536 Eh
Sum of electronic and thermal Energies -709.328188 Eh
Sum of electronic and thermal Enthalpies -709.327243 Eh
Sum of electronic and thermal Free Energies -709.388598 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6004 1.9204 1.2566 2.7979

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0516 -91.3204 -101.0479 -0.1861 0.8097 -5.0733

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