GENERAL INFO

Title: 000213098
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125016
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: -876.229845043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2489 0.3860 1.3610 2.6569

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8959 -79.4446 -106.7164 -5.4841 -2.8940 6.8132

JOB |

Energies

Energy Value Units
SCF Done: -876.229838582 Eh
Zero-point correction 0.272406 Eh
Thermal correction to Energy 0.290630 Eh
Thermal correction to Enthalpy 0.291575 Eh
Thermal correction to Gibbs Free Energy 0.221462 Eh
Sum of electronic and zero-point Energies -875.957433 Eh
Sum of electronic and thermal Energies -875.939208 Eh
Sum of electronic and thermal Enthalpies -875.938264 Eh
Sum of electronic and thermal Free Energies -876.008377 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1967 -0.5104 1.4052 2.6572

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4747 -78.4446 -107.1365 -5.2311 2.5947 -4.9980

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