GENERAL INFO

Title: 000298349
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187588
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12N2O6
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: -1100.22296144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0025 4.1643 -0.0022 4.1644

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1824 -143.6874 -135.0446 -0.0255 1.0790 0.0050

JOB |

Energies

Energy Value Units
SCF Done: -1100.22295785 Eh
Zero-point correction 0.247944 Eh
Thermal correction to Energy 0.266766 Eh
Thermal correction to Enthalpy 0.267711 Eh
Thermal correction to Gibbs Free Energy 0.198811 Eh
Sum of electronic and zero-point Energies -1099.975014 Eh
Sum of electronic and thermal Energies -1099.956191 Eh
Sum of electronic and thermal Enthalpies -1099.955247 Eh
Sum of electronic and thermal Free Energies -1100.024147 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0015 0.0017 -4.1649 4.1649

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3830 -134.8448 -142.0740 -3.9628 -0.0091 0.0043

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