GENERAL INFO

Title: 000056405
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36539
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 N 2 O 3
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: -879.497665447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3988 0.1238 4.5178 4.5370

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9918 -103.5809 -120.4366 4.4419 -8.8818 0.5592

JOB |

Energies

Energy Value Units
SCF Done: -879.497660176 Eh
Zero-point correction 0.321129 Eh
Thermal correction to Energy 0.339936 Eh
Thermal correction to Enthalpy 0.340880 Eh
Thermal correction to Gibbs Free Energy 0.272889 Eh
Sum of electronic and zero-point Energies -879.176531 Eh
Sum of electronic and thermal Energies -879.157724 Eh
Sum of electronic and thermal Enthalpies -879.156780 Eh
Sum of electronic and thermal Free Energies -879.224771 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0375 0.7263 -4.4785 4.5372

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8458 -102.8029 -118.5654 -5.5617 9.1635 1.9985

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