GENERAL INFO

Title: 000240657
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152563
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16N2O4
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: -952.299374660 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3452 0.2474 -0.7536 1.5616

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1947 -109.4022 -117.9255 -13.4663 -2.5007 9.9900

JOB |

Energies

Energy Value Units
SCF Done: -952.299317822 Eh
Zero-point correction 0.285234 Eh
Thermal correction to Energy 0.302821 Eh
Thermal correction to Enthalpy 0.303765 Eh
Thermal correction to Gibbs Free Energy 0.234871 Eh
Sum of electronic and zero-point Energies -952.014083 Eh
Sum of electronic and thermal Energies -951.996497 Eh
Sum of electronic and thermal Enthalpies -951.995553 Eh
Sum of electronic and thermal Free Energies -952.064446 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3529 0.0927 -0.7744 1.5616

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1139 -101.8224 -123.5561 -9.5834 3.0371 4.6663

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