GENERAL INFO

Title: 000079615
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51211
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: -801.296279624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0001 0.0016 0.0016

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2367 -106.0419 -93.4326 -17.3258 -0.4928 1.3935

JOB |

Energies

Energy Value Units
SCF Done: -801.296275295 Eh
Zero-point correction 0.283012 Eh
Thermal correction to Energy 0.300506 Eh
Thermal correction to Enthalpy 0.301450 Eh
Thermal correction to Gibbs Free Energy 0.235807 Eh
Sum of electronic and zero-point Energies -801.013263 Eh
Sum of electronic and thermal Energies -800.995769 Eh
Sum of electronic and thermal Enthalpies -800.994825 Eh
Sum of electronic and thermal Free Energies -801.060468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0001 -0.0016 0.0016

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5191 -106.7752 -93.4172 16.7889 0.6077 1.2594

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