GENERAL INFO

Title: 000271638
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171894
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: -875.039482051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0737 -2.4180 -2.2080 4.4911

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8226 -119.9014 -104.4952 -8.6465 -3.1470 -5.2951

JOB |

Energies

Energy Value Units
SCF Done: -875.039554409 Eh
Zero-point correction 0.248758 Eh
Thermal correction to Energy 0.265478 Eh
Thermal correction to Enthalpy 0.266422 Eh
Thermal correction to Gibbs Free Energy 0.202970 Eh
Sum of electronic and zero-point Energies -874.790797 Eh
Sum of electronic and thermal Energies -874.774076 Eh
Sum of electronic and thermal Enthalpies -874.773132 Eh
Sum of electronic and thermal Free Energies -874.836584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1748 -2.4206 -2.0571 4.4912

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9250 -120.5481 -103.6462 -8.1157 -3.6096 -4.8701

Report data Creative Commons License
This HTML file Creative Commons License