GENERAL INFO

Title: 000258521
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160962
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H20N2O4
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: -878.535961872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0048 0.4633 0.0016 0.4633

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2319 -95.7766 -111.0908 -0.0043 1.1183 0.0097

JOB |

Energies

Energy Value Units
SCF Done: -878.535970283 Eh
Zero-point correction 0.313162 Eh
Thermal correction to Energy 0.334488 Eh
Thermal correction to Enthalpy 0.335432 Eh
Thermal correction to Gibbs Free Energy 0.259931 Eh
Sum of electronic and zero-point Energies -878.222808 Eh
Sum of electronic and thermal Energies -878.201483 Eh
Sum of electronic and thermal Enthalpies -878.200538 Eh
Sum of electronic and thermal Free Energies -878.276040 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0017 -0.4633 -0.0009 0.4633

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6260 -95.9444 -110.6982 -0.0035 -2.7098 -0.0067

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