GENERAL INFO

Title: 000241996
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146615
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14N2O3
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: -875.912771598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5239 1.0175 -0.9001 2.0415

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1936 -110.0887 -100.7103 5.0550 -5.2228 -5.6206

JOB |

Energies

Energy Value Units
SCF Done: -875.912734583 Eh
Zero-point correction 0.252707 Eh
Thermal correction to Energy 0.270047 Eh
Thermal correction to Enthalpy 0.270992 Eh
Thermal correction to Gibbs Free Energy 0.205281 Eh
Sum of electronic and zero-point Energies -875.660028 Eh
Sum of electronic and thermal Energies -875.642687 Eh
Sum of electronic and thermal Enthalpies -875.641743 Eh
Sum of electronic and thermal Free Energies -875.707453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6136 1.2488 0.0811 2.0420

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7171 -100.5859 -110.7227 -6.9850 -1.1210 5.2611

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