GENERAL INFO

Title: 000229447
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141578
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H18N2O4
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: -801.276028977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3018 1.5698 -2.0317 4.1826

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2591 -106.0629 -100.0517 3.6896 7.2569 -6.8769

JOB |

Energies

Energy Value Units
SCF Done: -801.276022110 Eh
Zero-point correction 0.279699 Eh
Thermal correction to Energy 0.298198 Eh
Thermal correction to Enthalpy 0.299142 Eh
Thermal correction to Gibbs Free Energy 0.232008 Eh
Sum of electronic and zero-point Energies -800.996323 Eh
Sum of electronic and thermal Energies -800.977824 Eh
Sum of electronic and thermal Enthalpies -800.976880 Eh
Sum of electronic and thermal Free Energies -801.044014 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4537 -1.7330 -1.5998 4.1821

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4209 -108.5707 -100.3375 -0.4730 -1.9243 6.5227

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