GENERAL INFO

Title: 000017156
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12048
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 N 2 O 8
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: -1179.14953663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2764 -0.6861 -0.0172 1.4492

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7168 -113.6110 -125.8399 3.6669 -5.0485 -3.7952

JOB |

Energies

Energy Value Units
SCF Done: -1179.14951889 Eh
Zero-point correction 0.326872 Eh
Thermal correction to Energy 0.352139 Eh
Thermal correction to Enthalpy 0.353084 Eh
Thermal correction to Gibbs Free Energy 0.266445 Eh
Sum of electronic and zero-point Energies -1178.822647 Eh
Sum of electronic and thermal Energies -1178.797379 Eh
Sum of electronic and thermal Enthalpies -1178.796435 Eh
Sum of electronic and thermal Free Energies -1178.883074 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2494 -0.7222 0.1294 1.4489

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5646 -112.6781 -126.8342 -3.2257 -5.4985 2.7060

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