GENERAL INFO

Title: 000229725
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135435
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H14N2O4
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: -1141.30101571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5146 2.2132 2.2446 4.7211

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6577 -130.5206 -143.8687 -8.7053 -16.6370 -1.1512

JOB |

Energies

Energy Value Units
SCF Done: -1141.30099855 Eh
Zero-point correction 0.287620 Eh
Thermal correction to Energy 0.308420 Eh
Thermal correction to Enthalpy 0.309364 Eh
Thermal correction to Gibbs Free Energy 0.235946 Eh
Sum of electronic and zero-point Energies -1141.013378 Eh
Sum of electronic and thermal Energies -1140.992579 Eh
Sum of electronic and thermal Enthalpies -1140.991634 Eh
Sum of electronic and thermal Free Energies -1141.065053 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4061 -1.3596 1.0149 4.7214

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.2801 -125.9546 -140.4849 -3.8036 12.6534 1.6638

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