GENERAL INFO

Title: 000265180
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166809
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H17NO
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: -748.878918656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0433 -3.3982 1.7741 3.8336

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7040 -103.2438 -106.1990 -0.6427 -1.3273 4.6757

JOB |

Energies

Energy Value Units
SCF Done: -748.878901332 Eh
Zero-point correction 0.287696 Eh
Thermal correction to Energy 0.304126 Eh
Thermal correction to Enthalpy 0.305071 Eh
Thermal correction to Gibbs Free Energy 0.240552 Eh
Sum of electronic and zero-point Energies -748.591205 Eh
Sum of electronic and thermal Energies -748.574775 Eh
Sum of electronic and thermal Enthalpies -748.573831 Eh
Sum of electronic and thermal Free Energies -748.638349 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1603 3.4841 1.5914 3.8337

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7136 -103.6092 -105.9044 -0.7707 1.1352 -5.0056

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