GENERAL INFO

Title: 000249116
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153576
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: -877.187732807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1276 3.3219 0.0513 3.3248

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3935 -108.9178 -105.3152 -4.0445 1.5938 4.0644

JOB |

Energies

Energy Value Units
SCF Done: -877.187775783 Eh
Zero-point correction 0.279075 Eh
Thermal correction to Energy 0.297285 Eh
Thermal correction to Enthalpy 0.298229 Eh
Thermal correction to Gibbs Free Energy 0.229845 Eh
Sum of electronic and zero-point Energies -876.908701 Eh
Sum of electronic and thermal Energies -876.890491 Eh
Sum of electronic and thermal Enthalpies -876.889547 Eh
Sum of electronic and thermal Free Energies -876.957931 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0920 -3.2724 -0.5776 3.3243

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9420 -110.6529 -104.1526 4.7651 -0.4612 2.8573

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