GENERAL INFO

Title: 000148625
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80083
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -648.780668554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9061 3.6049 2.7911 6.0036

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0001 -81.7040 -81.9713 3.3965 -1.8450 -4.5670

JOB |

Energies

Energy Value Units
SCF Done: -648.780671454 Eh
Zero-point correction 0.239442 Eh
Thermal correction to Energy 0.255544 Eh
Thermal correction to Enthalpy 0.256488 Eh
Thermal correction to Gibbs Free Energy 0.194929 Eh
Sum of electronic and zero-point Energies -648.541229 Eh
Sum of electronic and thermal Energies -648.525127 Eh
Sum of electronic and thermal Enthalpies -648.524183 Eh
Sum of electronic and thermal Free Energies -648.585742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9139 3.4315 2.9913 6.0035

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3281 -81.3734 -82.9330 3.1881 -0.9379 -5.2585

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