GENERAL INFO

Title: 000286634
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185421
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: -801.302395141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0018 2.7629 0.0062 2.7629

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1571 -94.7020 -100.0557 0.0349 -15.5412 0.0137

JOB |

Energies

Energy Value Units
SCF Done: -801.302409594 Eh
Zero-point correction 0.283378 Eh
Thermal correction to Energy 0.301028 Eh
Thermal correction to Enthalpy 0.301973 Eh
Thermal correction to Gibbs Free Energy 0.235361 Eh
Sum of electronic and zero-point Energies -801.019031 Eh
Sum of electronic and thermal Energies -801.001381 Eh
Sum of electronic and thermal Enthalpies -801.000437 Eh
Sum of electronic and thermal Free Energies -801.067049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0018 2.7628 -0.0033 2.7628

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5891 -94.5916 -100.6241 -0.0182 -15.3119 -0.0056

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