GENERAL INFO

Title: 000081938
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52630
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 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: -724.971036592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2888 -0.4580 1.5476 1.6396

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5068 -96.2093 -91.6437 0.6481 -5.7853 2.3978

JOB |

Energies

Energy Value Units
SCF Done: -724.971068231 Eh
Zero-point correction 0.254528 Eh
Thermal correction to Energy 0.270839 Eh
Thermal correction to Enthalpy 0.271783 Eh
Thermal correction to Gibbs Free Energy 0.210363 Eh
Sum of electronic and zero-point Energies -724.716540 Eh
Sum of electronic and thermal Energies -724.700229 Eh
Sum of electronic and thermal Enthalpies -724.699285 Eh
Sum of electronic and thermal Free Energies -724.760705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3344 0.3205 1.5727 1.6395

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1753 -95.7544 -92.4784 0.0626 5.7526 -2.7521

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