GENERAL INFO

Title: 000293745
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190314
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18N2O3
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: -878.392255577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6920 1.2116 -1.9087 3.5154

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4396 -110.7374 -106.2398 -2.9669 7.8287 -5.8430

JOB |

Energies

Energy Value Units
SCF Done: -878.392259491 Eh
Zero-point correction 0.299683 Eh
Thermal correction to Energy 0.318409 Eh
Thermal correction to Enthalpy 0.319353 Eh
Thermal correction to Gibbs Free Energy 0.249642 Eh
Sum of electronic and zero-point Energies -878.092577 Eh
Sum of electronic and thermal Energies -878.073850 Eh
Sum of electronic and thermal Enthalpies -878.072906 Eh
Sum of electronic and thermal Free Energies -878.142617 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1210 1.4985 -0.6120 3.5158

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6891 -107.6409 -113.4462 11.6920 -1.8057 -3.7410

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