GENERAL INFO

Title: 000224077
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131304
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H12N4O6
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: -1437.66031499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8465 2.2834 -0.2286 5.3624

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.6403 -193.5262 -165.7002 -30.2989 2.6861 1.5478

JOB |

Energies

Energy Value Units
SCF Done: -1437.66031617 Eh
Zero-point correction 0.287504 Eh
Thermal correction to Energy 0.311478 Eh
Thermal correction to Enthalpy 0.312422 Eh
Thermal correction to Gibbs Free Energy 0.231202 Eh
Sum of electronic and zero-point Energies -1437.372813 Eh
Sum of electronic and thermal Energies -1437.348838 Eh
Sum of electronic and thermal Enthalpies -1437.347894 Eh
Sum of electronic and thermal Free Energies -1437.429114 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9959 -1.9068 0.4032 5.3626

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.3477 -196.8207 -166.1962 30.6103 -5.1753 4.2994

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