GENERAL INFO

Title: 000285843
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178975
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H19NO
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: -635.878732461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2981 1.6868 1.6034 2.3463

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0946 -94.0402 -89.1662 -2.3854 3.7724 -2.5028

JOB |

Energies

Energy Value Units
SCF Done: -635.878778299 Eh
Zero-point correction 0.293843 Eh
Thermal correction to Energy 0.308167 Eh
Thermal correction to Enthalpy 0.309111 Eh
Thermal correction to Gibbs Free Energy 0.251702 Eh
Sum of electronic and zero-point Energies -635.584935 Eh
Sum of electronic and thermal Energies -635.570611 Eh
Sum of electronic and thermal Enthalpies -635.569667 Eh
Sum of electronic and thermal Free Energies -635.627076 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4336 -2.2903 0.2687 2.3464

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7941 -94.5620 -88.9265 -0.4505 -4.3467 -1.3905

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