GENERAL INFO

Title: 000282489
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191200
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: -634.723590176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2108 -0.8980 1.3710 3.6049

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2595 -82.8021 -86.6058 -3.0247 -2.4538 0.7091

JOB |

Energies

Energy Value Units
SCF Done: -634.723578185 Eh
Zero-point correction 0.271986 Eh
Thermal correction to Energy 0.286311 Eh
Thermal correction to Enthalpy 0.287256 Eh
Thermal correction to Gibbs Free Energy 0.229748 Eh
Sum of electronic and zero-point Energies -634.451592 Eh
Sum of electronic and thermal Energies -634.437267 Eh
Sum of electronic and thermal Enthalpies -634.436323 Eh
Sum of electronic and thermal Free Energies -634.493830 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1226 -1.2673 -1.2788 3.6045

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0648 -82.2499 -86.7362 1.5303 -2.2341 -1.1467

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