GENERAL INFO

Title: 000222767
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132401
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18N2O6
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: -1027.63840485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6594 3.5151 1.8206 4.2924

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8729 -120.0784 -120.1789 11.9237 8.1648 4.0884

JOB |

Energies

Energy Value Units
SCF Done: -1027.63842102 Eh
Zero-point correction 0.301613 Eh
Thermal correction to Energy 0.321788 Eh
Thermal correction to Enthalpy 0.322732 Eh
Thermal correction to Gibbs Free Energy 0.251662 Eh
Sum of electronic and zero-point Energies -1027.336808 Eh
Sum of electronic and thermal Energies -1027.316633 Eh
Sum of electronic and thermal Enthalpies -1027.315689 Eh
Sum of electronic and thermal Free Energies -1027.386759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8395 3.8624 -1.6738 4.2923

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7884 -112.8229 -121.8414 -13.1446 5.6073 -4.4424

Report data Creative Commons License
This HTML file Creative Commons License