GENERAL INFO

Title: 000270204
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173773
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12N2O4
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: -949.804657631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.5047 3.0721 2.4642 12.1601

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6900 -114.3325 -115.7022 7.2784 5.6107 4.1169

JOB |

Energies

Energy Value Units
SCF Done: -949.804662647 Eh
Zero-point correction 0.235549 Eh
Thermal correction to Energy 0.253148 Eh
Thermal correction to Enthalpy 0.254092 Eh
Thermal correction to Gibbs Free Energy 0.187239 Eh
Sum of electronic and zero-point Energies -949.569113 Eh
Sum of electronic and thermal Energies -949.551515 Eh
Sum of electronic and thermal Enthalpies -949.550571 Eh
Sum of electronic and thermal Free Energies -949.617424 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.5871 -3.6882 0.0878 12.1602

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3869 -111.0371 -119.0819 10.0827 -1.0899 -0.8116

Report data Creative Commons License
This HTML file Creative Commons License