GENERAL INFO

Title: 000230313
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140912
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14N2O6
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: -1177.27506802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9828 3.1317 -2.2717 9.7806

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.0958 -152.5937 -131.1200 -2.8882 8.4414 13.1024

JOB |

Energies

Energy Value Units
SCF Done: -1177.27502569 Eh
Zero-point correction 0.274935 Eh
Thermal correction to Energy 0.297283 Eh
Thermal correction to Enthalpy 0.298227 Eh
Thermal correction to Gibbs Free Energy 0.220107 Eh
Sum of electronic and zero-point Energies -1177.000091 Eh
Sum of electronic and thermal Energies -1176.977742 Eh
Sum of electronic and thermal Enthalpies -1176.976798 Eh
Sum of electronic and thermal Free Energies -1177.054919 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2224 -3.1942 -0.6418 9.7810

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.5305 -156.0972 -128.5753 8.9081 -4.9055 -9.9975

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