GENERAL INFO

Title: 000289398
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183428
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: -874.966517614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9567 -0.4671 -0.2168 3.0012

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3389 -102.7899 -107.5489 13.6366 1.9814 -0.4483

JOB |

Energies

Energy Value Units
SCF Done: -874.966552191 Eh
Zero-point correction 0.244874 Eh
Thermal correction to Energy 0.262868 Eh
Thermal correction to Enthalpy 0.263812 Eh
Thermal correction to Gibbs Free Energy 0.196992 Eh
Sum of electronic and zero-point Energies -874.721679 Eh
Sum of electronic and thermal Energies -874.703684 Eh
Sum of electronic and thermal Enthalpies -874.702740 Eh
Sum of electronic and thermal Free Energies -874.769560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9693 -0.3735 0.2251 3.0011

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9861 -101.9386 -107.1187 14.7021 1.6104 0.5633

Report data Creative Commons License
This HTML file Creative Commons License