GENERAL INFO

Title: 000258136
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161267
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16N2O6
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: -1178.71041907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7995 0.0541 3.9957 6.2453

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0241 -130.0666 -148.4307 -2.4877 3.4282 -8.0802

JOB |

Energies

Energy Value Units
SCF Done: -1178.71037778 Eh
Zero-point correction 0.299518 Eh
Thermal correction to Energy 0.322874 Eh
Thermal correction to Enthalpy 0.323818 Eh
Thermal correction to Gibbs Free Energy 0.243339 Eh
Sum of electronic and zero-point Energies -1178.410860 Eh
Sum of electronic and thermal Energies -1178.387504 Eh
Sum of electronic and thermal Enthalpies -1178.386559 Eh
Sum of electronic and thermal Free Energies -1178.467039 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4133 -0.2587 4.4120 6.2458

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2511 -131.6036 -146.3903 -2.6936 0.7477 8.8622

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