GENERAL INFO

Title: 000240065
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152754
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: -877.133627215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0262 3.4703 4.5219 5.7917

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9329 -108.3558 -111.0263 -2.8674 1.7766 1.3164

JOB |

Energies

Energy Value Units
SCF Done: -877.133604277 Eh
Zero-point correction 0.277945 Eh
Thermal correction to Energy 0.296325 Eh
Thermal correction to Enthalpy 0.297269 Eh
Thermal correction to Gibbs Free Energy 0.227977 Eh
Sum of electronic and zero-point Energies -876.855659 Eh
Sum of electronic and thermal Energies -876.837279 Eh
Sum of electronic and thermal Enthalpies -876.836335 Eh
Sum of electronic and thermal Free Energies -876.905627 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2913 -4.6376 -3.2202 5.7917

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8346 -110.3950 -108.8906 2.6282 -3.2001 1.1312

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