GENERAL INFO

Title: 000166770
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103570
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: -1179.10440961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4818 -2.0309 -2.0136 4.5058

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0619 -140.1765 -139.5615 0.8488 3.9522 -8.7947

JOB |

Energies

Energy Value Units
SCF Done: -1179.10439789 Eh
Zero-point correction 0.330682 Eh
Thermal correction to Energy 0.353845 Eh
Thermal correction to Enthalpy 0.354790 Eh
Thermal correction to Gibbs Free Energy 0.276124 Eh
Sum of electronic and zero-point Energies -1178.773716 Eh
Sum of electronic and thermal Energies -1178.750552 Eh
Sum of electronic and thermal Enthalpies -1178.749608 Eh
Sum of electronic and thermal Free Energies -1178.828274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6665 -2.6181 0.0858 4.5061

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0864 -146.5452 -133.9842 -1.4940 1.7129 5.9783

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