GENERAL INFO

Title: 000244895
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148876
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: -709.617775022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4835 -3.1343 -0.7111 4.7396

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5167 -102.7777 -100.8600 -6.0415 2.5113 2.1019

JOB |

Energies

Energy Value Units
SCF Done: -709.617789833 Eh
Zero-point correction 0.260148 Eh
Thermal correction to Energy 0.274881 Eh
Thermal correction to Enthalpy 0.275826 Eh
Thermal correction to Gibbs Free Energy 0.215613 Eh
Sum of electronic and zero-point Energies -709.357642 Eh
Sum of electronic and thermal Energies -709.342909 Eh
Sum of electronic and thermal Enthalpies -709.341964 Eh
Sum of electronic and thermal Free Energies -709.402177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9767 -2.5775 -0.0845 4.7397

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5939 -99.6063 -101.7081 -8.7404 1.1617 2.1816

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