GENERAL INFO

Title: 000228574
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142252
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H20N2O6
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: -1028.73083010 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0917 1.7234 0.0436 1.7263

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5245 -120.7088 -109.3255 0.1741 -1.0574 0.4372

JOB |

Energies

Energy Value Units
SCF Done: -1028.73086221 Eh
Zero-point correction 0.321340 Eh
Thermal correction to Energy 0.342479 Eh
Thermal correction to Enthalpy 0.343423 Eh
Thermal correction to Gibbs Free Energy 0.269035 Eh
Sum of electronic and zero-point Energies -1028.409522 Eh
Sum of electronic and thermal Energies -1028.388384 Eh
Sum of electronic and thermal Enthalpies -1028.387439 Eh
Sum of electronic and thermal Free Energies -1028.461827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2919 1.7016 0.0047 1.7264

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7111 -120.5872 -109.3606 1.5593 -1.1305 0.5666

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