GENERAL INFO

Title: 000240126
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152712
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: -634.724404566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0050 -4.1172 -1.1620 4.2780

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6149 -87.3285 -92.0610 -4.2574 -3.0570 -2.1049

JOB |

Energies

Energy Value Units
SCF Done: -634.724376627 Eh
Zero-point correction 0.271514 Eh
Thermal correction to Energy 0.285662 Eh
Thermal correction to Enthalpy 0.286606 Eh
Thermal correction to Gibbs Free Energy 0.230366 Eh
Sum of electronic and zero-point Energies -634.452863 Eh
Sum of electronic and thermal Energies -634.438715 Eh
Sum of electronic and thermal Enthalpies -634.437771 Eh
Sum of electronic and thermal Free Energies -634.494011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0836 3.9887 -1.5449 4.2782

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2812 -86.9240 -93.0304 -3.3361 2.6818 2.1702

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