GENERAL INFO

Title: 000250392
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157302
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16N2O4
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: -876.245524330 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1302 1.5067 -0.3098 4.4073

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5757 -109.0316 -108.5424 -19.7058 4.2271 -4.0296

JOB |

Energies

Energy Value Units
SCF Done: -876.245505630 Eh
Zero-point correction 0.270873 Eh
Thermal correction to Energy 0.289166 Eh
Thermal correction to Enthalpy 0.290110 Eh
Thermal correction to Gibbs Free Energy 0.221296 Eh
Sum of electronic and zero-point Energies -875.974633 Eh
Sum of electronic and thermal Energies -875.956340 Eh
Sum of electronic and thermal Enthalpies -875.955395 Eh
Sum of electronic and thermal Free Energies -876.024209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1479 1.3768 -0.5712 4.4076

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1065 -110.8703 -107.1451 -18.2471 7.5931 -3.8070

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