GENERAL INFO

Title: 000091827
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58828
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 N 2 O 4
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: -801.317835396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3808 0.4195 1.0280 4.5193

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7790 -87.2906 -93.1346 9.8061 -4.6909 5.6622

JOB |

Energies

Energy Value Units
SCF Done: -801.317830796 Eh
Zero-point correction 0.279977 Eh
Thermal correction to Energy 0.299043 Eh
Thermal correction to Enthalpy 0.299987 Eh
Thermal correction to Gibbs Free Energy 0.228483 Eh
Sum of electronic and zero-point Energies -801.037854 Eh
Sum of electronic and thermal Energies -801.018788 Eh
Sum of electronic and thermal Enthalpies -801.017844 Eh
Sum of electronic and thermal Free Energies -801.089347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3485 0.9393 -0.7962 4.5194

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5217 -90.3014 -93.6358 -13.3356 -5.0807 -6.8865

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