GENERAL INFO

Title: 000226592
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143875
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: -634.753711017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0690 1.7975 -0.0368 4.4485

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1787 -85.5278 -91.7969 11.7586 0.2460 1.5703

JOB |

Energies

Energy Value Units
SCF Done: -634.753747134 Eh
Zero-point correction 0.269474 Eh
Thermal correction to Energy 0.284328 Eh
Thermal correction to Enthalpy 0.285272 Eh
Thermal correction to Gibbs Free Energy 0.229033 Eh
Sum of electronic and zero-point Energies -634.484273 Eh
Sum of electronic and thermal Energies -634.469419 Eh
Sum of electronic and thermal Enthalpies -634.468475 Eh
Sum of electronic and thermal Free Energies -634.524714 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0234 1.8954 0.0889 4.4484

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6114 -86.2529 -91.8609 -12.2990 -0.0177 -1.4982

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