GENERAL INFO

Title: 000269193
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163810
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H17NO2
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: -747.924260971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5744 -3.1031 0.4443 3.1869

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2444 -110.4140 -100.0664 -6.3000 -1.1047 0.0555

JOB |

Energies

Energy Value Units
SCF Done: -747.924308643 Eh
Zero-point correction 0.280423 Eh
Thermal correction to Energy 0.296709 Eh
Thermal correction to Enthalpy 0.297653 Eh
Thermal correction to Gibbs Free Energy 0.235718 Eh
Sum of electronic and zero-point Energies -747.643886 Eh
Sum of electronic and thermal Energies -747.627600 Eh
Sum of electronic and thermal Enthalpies -747.626656 Eh
Sum of electronic and thermal Free Energies -747.688591 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5190 3.0803 0.6342 3.1875

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8894 -109.9074 -99.8695 4.1668 2.9641 -0.3493

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