GENERAL INFO

Title: 000237654
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144341
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H19NO2
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: -863.274511785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8045 1.4580 3.4580 6.0965

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0988 -113.9620 -116.9988 12.2629 -8.5236 1.5560

JOB |

Energies

Energy Value Units
SCF Done: -863.274493506 Eh
Zero-point correction 0.321413 Eh
Thermal correction to Energy 0.339291 Eh
Thermal correction to Enthalpy 0.340235 Eh
Thermal correction to Gibbs Free Energy 0.275328 Eh
Sum of electronic and zero-point Energies -862.953080 Eh
Sum of electronic and thermal Energies -862.935202 Eh
Sum of electronic and thermal Enthalpies -862.934258 Eh
Sum of electronic and thermal Free Energies -862.999166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8642 3.6377 0.5160 6.0958

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7774 -115.8993 -115.7496 5.3843 -14.2747 1.8343

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