GENERAL INFO

Title: 000270206
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173772
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12N2O4
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: -949.792627727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6684 5.9624 5.2456 9.7569

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8906 -110.3395 -115.1735 -17.1665 -9.8339 5.6740

JOB |

Energies

Energy Value Units
SCF Done: -949.792627981 Eh
Zero-point correction 0.235205 Eh
Thermal correction to Energy 0.253005 Eh
Thermal correction to Enthalpy 0.253949 Eh
Thermal correction to Gibbs Free Energy 0.187075 Eh
Sum of electronic and zero-point Energies -949.557423 Eh
Sum of electronic and thermal Energies -949.539623 Eh
Sum of electronic and thermal Enthalpies -949.538679 Eh
Sum of electronic and thermal Free Energies -949.605553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8639 7.7981 0.0535 9.7570

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3825 -104.9660 -119.2014 -19.2330 1.8979 0.3410

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