GENERAL INFO

Title: 000291608
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181816
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H24N2O9
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: -1408.98928371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5819 0.6907 -4.6660 7.3079

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.0098 -173.3884 -141.0270 -7.7690 -1.0310 -12.9357

JOB |

Energies

Energy Value Units
SCF Done: -1408.98926972 Eh
Zero-point correction 0.398996 Eh
Thermal correction to Energy 0.428945 Eh
Thermal correction to Enthalpy 0.429889 Eh
Thermal correction to Gibbs Free Energy 0.334702 Eh
Sum of electronic and zero-point Energies -1408.590274 Eh
Sum of electronic and thermal Energies -1408.560325 Eh
Sum of electronic and thermal Enthalpies -1408.559381 Eh
Sum of electronic and thermal Free Energies -1408.654567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9796 0.7821 -4.1272 7.3076

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.6568 -173.8049 -139.3216 -10.9419 0.2684 -8.2948

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