GENERAL INFO

Title: 000219666
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128706
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: -952.172611110 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9758 4.3056 0.3861 4.4317

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2002 -132.5845 -116.4547 25.9383 3.8082 -2.7579

JOB |

Energies

Energy Value Units
SCF Done: -952.172612016 Eh
Zero-point correction 0.280107 Eh
Thermal correction to Energy 0.299099 Eh
Thermal correction to Enthalpy 0.300043 Eh
Thermal correction to Gibbs Free Energy 0.230492 Eh
Sum of electronic and zero-point Energies -951.892505 Eh
Sum of electronic and thermal Energies -951.873513 Eh
Sum of electronic and thermal Enthalpies -951.872569 Eh
Sum of electronic and thermal Free Energies -951.942120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0131 -4.3026 0.3187 4.4317

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7310 -132.1259 -116.3460 26.4703 -3.9144 2.5005

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