GENERAL INFO

Title: 000227166
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143419
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H20N2O8
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: -1179.16243360 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0905 -0.6137 0.8984 2.3566

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4055 -119.9104 -130.3594 0.0560 4.2950 -9.9058

JOB |

Energies

Energy Value Units
SCF Done: -1179.16234123 Eh
Zero-point correction 0.329488 Eh
Thermal correction to Energy 0.353314 Eh
Thermal correction to Enthalpy 0.354258 Eh
Thermal correction to Gibbs Free Energy 0.273321 Eh
Sum of electronic and zero-point Energies -1178.832853 Eh
Sum of electronic and thermal Energies -1178.809027 Eh
Sum of electronic and thermal Enthalpies -1178.808083 Eh
Sum of electronic and thermal Free Energies -1178.889020 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1108 0.8934 -0.5491 2.3569

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0680 -114.5295 -135.4743 2.5481 -4.9901 1.8759

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