GENERAL INFO

Title: 000278185
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177162
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H17NO
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -786.883038920 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3838 -0.6331 2.3252 2.7789

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0562 -100.6738 -116.2001 -3.6960 1.1135 -4.2439

JOB |

Energies

Energy Value Units
SCF Done: -786.883091181 Eh
Zero-point correction 0.291087 Eh
Thermal correction to Energy 0.308846 Eh
Thermal correction to Enthalpy 0.309790 Eh
Thermal correction to Gibbs Free Energy 0.243143 Eh
Sum of electronic and zero-point Energies -786.592004 Eh
Sum of electronic and thermal Energies -786.574245 Eh
Sum of electronic and thermal Enthalpies -786.573301 Eh
Sum of electronic and thermal Free Energies -786.639948 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3698 0.9540 -2.2216 2.7789

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7683 -100.3744 -117.0163 4.0840 -0.9569 -2.1900

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