GENERAL INFO

Title: 000254456
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157321
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: -1178.65553533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0049 -9.9120 0.0039 9.9120

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7275 -141.8569 -136.4830 0.0003 -29.6578 0.0073

JOB |

Energies

Energy Value Units
SCF Done: -1178.65556985 Eh
Zero-point correction 0.296801 Eh
Thermal correction to Energy 0.321281 Eh
Thermal correction to Enthalpy 0.322225 Eh
Thermal correction to Gibbs Free Energy 0.239827 Eh
Sum of electronic and zero-point Energies -1178.358769 Eh
Sum of electronic and thermal Energies -1178.334289 Eh
Sum of electronic and thermal Enthalpies -1178.333345 Eh
Sum of electronic and thermal Free Energies -1178.415743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0037 -9.9119 0.0064 9.9119

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3432 -149.0938 -148.8685 -0.0056 -23.0454 0.0029

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