GENERAL INFO

Title: 000236087
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136696
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17NO
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: -634.725355211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4020 2.6177 3.2431 4.3972

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9014 -92.5593 -91.2286 1.6010 0.8425 -8.9082

JOB |

Energies

Energy Value Units
SCF Done: -634.725292511 Eh
Zero-point correction 0.271883 Eh
Thermal correction to Energy 0.285961 Eh
Thermal correction to Enthalpy 0.286905 Eh
Thermal correction to Gibbs Free Energy 0.229893 Eh
Sum of electronic and zero-point Energies -634.453410 Eh
Sum of electronic and thermal Energies -634.439332 Eh
Sum of electronic and thermal Enthalpies -634.438387 Eh
Sum of electronic and thermal Free Energies -634.495399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4393 -2.2279 -3.5071 4.3972

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2463 -90.5494 -93.4723 -1.8121 -1.6283 -8.9133

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