GENERAL INFO

Title: 000195256
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118690
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 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: -1176.76059138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4137 1.9530 -0.1466 5.7571

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0749 -135.8556 -131.6868 -15.0894 0.2838 -7.3759

JOB |

Energies

Energy Value Units
SCF Done: -1176.76037151 Eh
Zero-point correction 0.288426 Eh
Thermal correction to Energy 0.309229 Eh
Thermal correction to Enthalpy 0.310173 Eh
Thermal correction to Gibbs Free Energy 0.235548 Eh
Sum of electronic and zero-point Energies -1176.471946 Eh
Sum of electronic and thermal Energies -1176.451142 Eh
Sum of electronic and thermal Enthalpies -1176.450198 Eh
Sum of electronic and thermal Free Energies -1176.524823 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2871 2.2564 -0.3161 5.7572

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2622 -133.8599 -131.3954 17.2982 -0.5899 5.6736

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