GENERAL INFO

Title: 000270666
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172666
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12N2O4
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: -1025.95791100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6070 1.7353 2.4000 3.0232

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4548 -130.4326 -130.9419 16.5570 -1.5809 7.4502

JOB |

Energies

Energy Value Units
SCF Done: -1025.95791377 Eh
Zero-point correction 0.246596 Eh
Thermal correction to Energy 0.265809 Eh
Thermal correction to Enthalpy 0.266753 Eh
Thermal correction to Gibbs Free Energy 0.196294 Eh
Sum of electronic and zero-point Energies -1025.711317 Eh
Sum of electronic and thermal Energies -1025.692105 Eh
Sum of electronic and thermal Enthalpies -1025.691161 Eh
Sum of electronic and thermal Free Energies -1025.761619 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6312 1.7830 -2.3584 3.0232

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6777 -130.4667 -131.0294 -16.1646 -1.2643 -7.6730

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