GENERAL INFO

Title: 000258187
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161212
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: -877.182209914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2558 -0.2512 -2.4983 4.9413

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5852 -110.2552 -116.4613 4.4029 4.0097 -1.9760

JOB |

Energies

Energy Value Units
SCF Done: -877.182208377 Eh
Zero-point correction 0.278118 Eh
Thermal correction to Energy 0.296142 Eh
Thermal correction to Enthalpy 0.297087 Eh
Thermal correction to Gibbs Free Energy 0.228132 Eh
Sum of electronic and zero-point Energies -876.904091 Eh
Sum of electronic and thermal Energies -876.886066 Eh
Sum of electronic and thermal Enthalpies -876.885122 Eh
Sum of electronic and thermal Free Energies -876.954076 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2434 0.2460 2.5205 4.9416

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1892 -109.6766 -117.0541 -3.7870 4.2530 0.6595

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