GENERAL INFO

Title: 000276812
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174453
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10N2O4
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: -948.523364683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3766 -2.3089 -1.8287 7.0240

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6465 -116.5945 -116.4182 9.3949 6.0905 3.7961

JOB |

Energies

Energy Value Units
SCF Done: -948.523322473 Eh
Zero-point correction 0.213333 Eh
Thermal correction to Energy 0.230256 Eh
Thermal correction to Enthalpy 0.231200 Eh
Thermal correction to Gibbs Free Energy 0.164979 Eh
Sum of electronic and zero-point Energies -948.309989 Eh
Sum of electronic and thermal Energies -948.293066 Eh
Sum of electronic and thermal Enthalpies -948.292122 Eh
Sum of electronic and thermal Free Energies -948.358343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3552 -2.9886 -0.0775 7.0233

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8530 -112.3588 -120.2198 11.5352 -1.0275 1.2045

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