GENERAL INFO

Title: 000229605
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141462
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: -635.922613456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9182 -3.2604 -1.2784 3.6204

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7242 -92.7589 -93.1087 1.2799 1.9526 2.0351

JOB |

Energies

Energy Value Units
SCF Done: -635.922569297 Eh
Zero-point correction 0.290822 Eh
Thermal correction to Energy 0.306848 Eh
Thermal correction to Enthalpy 0.307792 Eh
Thermal correction to Gibbs Free Energy 0.246650 Eh
Sum of electronic and zero-point Energies -635.631747 Eh
Sum of electronic and thermal Energies -635.615722 Eh
Sum of electronic and thermal Enthalpies -635.614777 Eh
Sum of electronic and thermal Free Energies -635.675920 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9529 -3.4515 -0.5368 3.6206

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0797 -91.9654 -93.9482 0.8745 1.5441 1.7881

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