GENERAL INFO

Title: 000271074
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172329
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: -878.584134364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7300 -1.8478 -1.8428 6.2963

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2594 -111.0834 -115.8930 4.6142 -9.6680 7.0011

JOB |

Energies

Energy Value Units
SCF Done: -878.584060528 Eh
Zero-point correction 0.314990 Eh
Thermal correction to Energy 0.334235 Eh
Thermal correction to Enthalpy 0.335179 Eh
Thermal correction to Gibbs Free Energy 0.264184 Eh
Sum of electronic and zero-point Energies -878.269071 Eh
Sum of electronic and thermal Energies -878.249825 Eh
Sum of electronic and thermal Enthalpies -878.248881 Eh
Sum of electronic and thermal Free Energies -878.319877 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8141 -2.1277 1.1439 6.2960

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7892 -114.0686 -107.1654 -16.7794 -6.8414 -1.8044

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