GENERAL INFO

Title: 000244839
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148911
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20N2O7
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: -1180.12840060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1180 1.5464 0.6247 1.6720

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1090 -133.9819 -140.6304 4.3963 1.0642 3.8155

JOB |

Energies

Energy Value Units
SCF Done: -1180.12843258 Eh
Zero-point correction 0.342717 Eh
Thermal correction to Energy 0.363876 Eh
Thermal correction to Enthalpy 0.364820 Eh
Thermal correction to Gibbs Free Energy 0.291848 Eh
Sum of electronic and zero-point Energies -1179.785716 Eh
Sum of electronic and thermal Energies -1179.764557 Eh
Sum of electronic and thermal Enthalpies -1179.763613 Eh
Sum of electronic and thermal Free Energies -1179.836585 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0248 1.4185 0.8850 1.6721

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9371 -134.3613 -139.5456 -3.4254 -3.3196 4.6755

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