GENERAL INFO

Title: 000259141
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160465
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: -1177.48617135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6957 3.6003 0.0604 5.1598

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.6566 -133.0326 -134.6137 -18.8306 -0.6382 1.6867

JOB |

Energies

Energy Value Units
SCF Done: -1177.48616966 Eh
Zero-point correction 0.281301 Eh
Thermal correction to Energy 0.301431 Eh
Thermal correction to Enthalpy 0.302375 Eh
Thermal correction to Gibbs Free Energy 0.228965 Eh
Sum of electronic and zero-point Energies -1177.204869 Eh
Sum of electronic and thermal Energies -1177.184739 Eh
Sum of electronic and thermal Enthalpies -1177.183795 Eh
Sum of electronic and thermal Free Energies -1177.257205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7097 -3.5799 0.2205 5.1601

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.0958 -133.1534 -134.9161 18.7241 -1.0407 1.1858

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