GENERAL INFO

Title: 000250863
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155488
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H16N2O4
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: -1142.60915953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0658 6.8742 0.0052 6.9563

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9954 -132.4823 -143.0090 21.5251 0.0282 -0.0134

JOB |

Energies

Energy Value Units
SCF Done: -1142.60916396 Eh
Zero-point correction 0.311851 Eh
Thermal correction to Energy 0.333027 Eh
Thermal correction to Enthalpy 0.333971 Eh
Thermal correction to Gibbs Free Energy 0.258139 Eh
Sum of electronic and zero-point Energies -1142.297313 Eh
Sum of electronic and thermal Energies -1142.276137 Eh
Sum of electronic and thermal Enthalpies -1142.275193 Eh
Sum of electronic and thermal Free Energies -1142.351025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2158 6.8493 0.0078 6.9564

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8470 -130.6566 -143.0091 21.6588 0.0310 -0.0106

Report data Creative Commons License
This HTML file Creative Commons License