GENERAL INFO

Title: 000241012
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148211
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12N2O4
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: -873.826260422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7592 -0.1419 0.0125 0.7724

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4428 -103.5671 -113.3295 -7.3460 -4.6448 4.6927

JOB |

Energies

Energy Value Units
SCF Done: -873.826263947 Eh
Zero-point correction 0.226369 Eh
Thermal correction to Energy 0.242496 Eh
Thermal correction to Enthalpy 0.243440 Eh
Thermal correction to Gibbs Free Energy 0.182191 Eh
Sum of electronic and zero-point Energies -873.599895 Eh
Sum of electronic and thermal Energies -873.583768 Eh
Sum of electronic and thermal Enthalpies -873.582824 Eh
Sum of electronic and thermal Free Energies -873.644073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7419 0.2004 -0.0810 0.7728

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5992 -101.0742 -114.8386 8.4128 2.1921 2.7952

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