GENERAL INFO

Title: 000254666
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157139
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16N2O6
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: -1102.53093898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4447 1.7560 0.1604 7.6506

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.2345 -121.2066 -128.3573 -0.9237 -0.7286 -0.2378

JOB |

Energies

Energy Value Units
SCF Done: -1102.53093325 Eh
Zero-point correction 0.288200 Eh
Thermal correction to Energy 0.310236 Eh
Thermal correction to Enthalpy 0.311180 Eh
Thermal correction to Gibbs Free Energy 0.232283 Eh
Sum of electronic and zero-point Energies -1102.242733 Eh
Sum of electronic and thermal Energies -1102.220697 Eh
Sum of electronic and thermal Enthalpies -1102.219753 Eh
Sum of electronic and thermal Free Energies -1102.298650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3849 1.9980 -0.0456 7.6505

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.4196 -121.5085 -128.0896 0.7765 -0.3930 -1.3221

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