GENERAL INFO

Title: 000286780
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185324
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H12N2O4
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: -1140.19505146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3502 -1.3427 1.4604 4.7812

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9595 -131.6615 -151.3908 11.5987 -1.7966 -4.3659

JOB |

Energies

Energy Value Units
SCF Done: -1140.19506037 Eh
Zero-point correction 0.267248 Eh
Thermal correction to Energy 0.286736 Eh
Thermal correction to Enthalpy 0.287680 Eh
Thermal correction to Gibbs Free Energy 0.219026 Eh
Sum of electronic and zero-point Energies -1139.927812 Eh
Sum of electronic and thermal Energies -1139.908325 Eh
Sum of electronic and thermal Enthalpies -1139.907381 Eh
Sum of electronic and thermal Free Energies -1139.976034 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4226 1.0093 -1.5115 4.7815

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2404 -129.9696 -151.3427 -12.2322 0.9418 -4.2640

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