GENERAL INFO

Title: 000214561
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127936
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20N2O3
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: -879.561066903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9236 -2.0390 -0.5684 4.4582

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6715 -120.5012 -113.9383 -2.7228 0.3506 -5.0618

JOB |

Energies

Energy Value Units
SCF Done: -879.561054489 Eh
Zero-point correction 0.323256 Eh
Thermal correction to Energy 0.341551 Eh
Thermal correction to Enthalpy 0.342495 Eh
Thermal correction to Gibbs Free Energy 0.275745 Eh
Sum of electronic and zero-point Energies -879.237798 Eh
Sum of electronic and thermal Energies -879.219503 Eh
Sum of electronic and thermal Enthalpies -879.218559 Eh
Sum of electronic and thermal Free Energies -879.285309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9524 -2.0569 -0.1593 4.4585

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8352 -122.8950 -112.3333 -1.6104 1.2899 -3.6847

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