GENERAL INFO

Title: 000289584
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183292
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H17NO
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: -786.951461707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4716 -3.2954 -2.2772 4.0333

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3870 -108.9827 -112.1780 1.3977 0.4055 -2.2442

JOB |

Energies

Energy Value Units
SCF Done: -786.951458353 Eh
Zero-point correction 0.294897 Eh
Thermal correction to Energy 0.311326 Eh
Thermal correction to Enthalpy 0.312270 Eh
Thermal correction to Gibbs Free Energy 0.248883 Eh
Sum of electronic and zero-point Energies -786.656561 Eh
Sum of electronic and thermal Energies -786.640132 Eh
Sum of electronic and thermal Enthalpies -786.639188 Eh
Sum of electronic and thermal Free Energies -786.702576 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3970 3.6845 1.5920 4.0333

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3953 -110.4502 -110.8851 -1.8674 -0.7107 -2.4292

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