GENERAL INFO

Title: 000238476
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145480
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: -863.045606841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1446 0.4921 -2.0138 2.3680

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4001 -124.5323 -116.7546 1.3610 4.1836 -3.4044

JOB |

Energies

Energy Value Units
SCF Done: -863.045618939 Eh
Zero-point correction 0.305793 Eh
Thermal correction to Energy 0.323405 Eh
Thermal correction to Enthalpy 0.324349 Eh
Thermal correction to Gibbs Free Energy 0.256169 Eh
Sum of electronic and zero-point Energies -862.739826 Eh
Sum of electronic and thermal Energies -862.722214 Eh
Sum of electronic and thermal Enthalpies -862.721270 Eh
Sum of electronic and thermal Free Energies -862.789450 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2910 1.9199 0.5055 2.3681

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9854 -114.9202 -123.8703 -6.5843 6.3115 1.2418

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