GENERAL INFO

Title: 000282805
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177676
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14N2O4
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: -874.985990235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6743 -1.4143 -4.9577 5.1994

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5523 -115.6482 -108.1004 -14.5940 -5.2637 -0.1062

JOB |

Energies

Energy Value Units
SCF Done: -874.985996157 Eh
Zero-point correction 0.246154 Eh
Thermal correction to Energy 0.264012 Eh
Thermal correction to Enthalpy 0.264957 Eh
Thermal correction to Gibbs Free Energy 0.199180 Eh
Sum of electronic and zero-point Energies -874.739842 Eh
Sum of electronic and thermal Energies -874.721984 Eh
Sum of electronic and thermal Enthalpies -874.721040 Eh
Sum of electronic and thermal Free Energies -874.786816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6979 1.3267 4.9787 5.1995

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5845 -114.5756 -109.0397 15.3032 5.1828 -0.3682

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