GENERAL INFO

Title: 000264211
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163269
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18N2O2
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: -765.181550949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1753 -0.8081 -0.5993 4.2948

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4626 -94.2431 -104.0436 -22.3227 -6.2200 0.3247

JOB |

Energies

Energy Value Units
SCF Done: -765.181550714 Eh
Zero-point correction 0.289434 Eh
Thermal correction to Energy 0.306948 Eh
Thermal correction to Enthalpy 0.307893 Eh
Thermal correction to Gibbs Free Energy 0.242813 Eh
Sum of electronic and zero-point Energies -764.892116 Eh
Sum of electronic and thermal Energies -764.874602 Eh
Sum of electronic and thermal Enthalpies -764.873658 Eh
Sum of electronic and thermal Free Energies -764.938738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1725 0.7865 0.6462 4.2949

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3580 -94.4961 -103.8667 22.5679 6.0661 0.4984

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