GENERAL INFO

Title: 000206875
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123797
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16N2O3
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: -877.140125916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3817 -0.3733 2.6789 2.7316

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1585 -113.1743 -105.8458 2.0351 6.8832 2.3360

JOB |

Energies

Energy Value Units
SCF Done: -877.140118446 Eh
Zero-point correction 0.281213 Eh
Thermal correction to Energy 0.297820 Eh
Thermal correction to Enthalpy 0.298764 Eh
Thermal correction to Gibbs Free Energy 0.236023 Eh
Sum of electronic and zero-point Energies -876.858905 Eh
Sum of electronic and thermal Energies -876.842299 Eh
Sum of electronic and thermal Enthalpies -876.841355 Eh
Sum of electronic and thermal Free Energies -876.904096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3129 2.6327 0.6563 2.7312

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5869 -104.2352 -113.6495 6.9683 -1.1923 -1.7513

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