GENERAL INFO

Title: 000234869
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137884
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H20N2O3
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: -727.359066483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7794 0.1019 -4.5093 4.5773

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4707 -95.1496 -85.7218 0.6355 10.9662 4.0399

JOB |

Energies

Energy Value Units
SCF Done: -727.359067608 Eh
Zero-point correction 0.297567 Eh
Thermal correction to Energy 0.316141 Eh
Thermal correction to Enthalpy 0.317085 Eh
Thermal correction to Gibbs Free Energy 0.249517 Eh
Sum of electronic and zero-point Energies -727.061501 Eh
Sum of electronic and thermal Energies -727.042927 Eh
Sum of electronic and thermal Enthalpies -727.041982 Eh
Sum of electronic and thermal Free Energies -727.109551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7751 -0.0008 4.5114 4.5775

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3535 -94.9682 -86.1449 -0.7972 -11.3103 3.9918

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