GENERAL INFO

Title: 000293835
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185521
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: -876.212737774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6448 2.3255 0.6930 5.2405

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5659 -90.2535 -108.8133 -15.5528 -2.6587 2.4976

JOB |

Energies

Energy Value Units
SCF Done: -876.212750041 Eh
Zero-point correction 0.269464 Eh
Thermal correction to Energy 0.288256 Eh
Thermal correction to Enthalpy 0.289201 Eh
Thermal correction to Gibbs Free Energy 0.220629 Eh
Sum of electronic and zero-point Energies -875.943286 Eh
Sum of electronic and thermal Energies -875.924494 Eh
Sum of electronic and thermal Enthalpies -875.923550 Eh
Sum of electronic and thermal Free Energies -875.992121 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6810 2.3240 0.3885 5.2406

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2263 -90.4062 -109.1991 -15.3850 -2.1819 1.0902

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