GENERAL INFO

Title: 000149503
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84053
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 N 2 O 3
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: -727.298533801 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5686 3.0330 -0.7609 5.5363

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2888 -91.0336 -92.5189 4.2037 3.0598 1.2838

JOB |

Energies

Energy Value Units
SCF Done: -727.298516532 Eh
Zero-point correction 0.297896 Eh
Thermal correction to Energy 0.316180 Eh
Thermal correction to Enthalpy 0.317125 Eh
Thermal correction to Gibbs Free Energy 0.248071 Eh
Sum of electronic and zero-point Energies -727.000621 Eh
Sum of electronic and thermal Energies -726.982336 Eh
Sum of electronic and thermal Enthalpies -726.981392 Eh
Sum of electronic and thermal Free Energies -727.050445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4450 -3.2590 -0.5222 5.5364

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0531 -91.8795 -92.2526 5.1587 -3.1758 -1.3913

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