GENERAL INFO

Title: 000247088
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151224
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: -874.988164737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4741 -4.1916 1.0672 4.3512

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1026 -99.9678 -107.5316 12.2972 2.2199 -6.7147

JOB |

Energies

Energy Value Units
SCF Done: -874.988153791 Eh
Zero-point correction 0.247853 Eh
Thermal correction to Energy 0.265279 Eh
Thermal correction to Enthalpy 0.266223 Eh
Thermal correction to Gibbs Free Energy 0.201411 Eh
Sum of electronic and zero-point Energies -874.740301 Eh
Sum of electronic and thermal Energies -874.722875 Eh
Sum of electronic and thermal Enthalpies -874.721931 Eh
Sum of electronic and thermal Free Energies -874.786742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2281 3.9571 -1.3315 4.3520

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1118 -102.7672 -105.3633 -13.7717 -2.3602 -2.9263

Report data Creative Commons License
This HTML file Creative Commons License