GENERAL INFO

Title: 000101375
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82992
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 8 N 2 O 6
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: -1097.62874130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0120 -1.7418 0.0480 1.7425

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5301 -133.4311 -130.7626 -1.0477 -40.9885 -0.0610

JOB |

Energies

Energy Value Units
SCF Done: -1097.62874606 Eh
Zero-point correction 0.198695 Eh
Thermal correction to Energy 0.217100 Eh
Thermal correction to Enthalpy 0.218044 Eh
Thermal correction to Gibbs Free Energy 0.148512 Eh
Sum of electronic and zero-point Energies -1097.430051 Eh
Sum of electronic and thermal Energies -1097.411646 Eh
Sum of electronic and thermal Enthalpies -1097.410702 Eh
Sum of electronic and thermal Free Energies -1097.480234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0068 -0.0007 1.7427 1.7427

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9316 -124.3658 -133.2126 -40.2805 0.0498 -0.0141

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