GENERAL INFO

Title: 000244251
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149378
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H14N2O5
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: -1216.34992680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -0.1012 -0.0014 0.1012

Quadrupole moment

XX YY ZZ XY XZ YZ
-262.3552 -151.5747 -150.7797 -0.0254 -3.9253 -0.0092

JOB |

Energies

Energy Value Units
SCF Done: -1216.34992432 Eh
Zero-point correction 0.291485 Eh
Thermal correction to Energy 0.313424 Eh
Thermal correction to Enthalpy 0.314368 Eh
Thermal correction to Gibbs Free Energy 0.236377 Eh
Sum of electronic and zero-point Energies -1216.058440 Eh
Sum of electronic and thermal Energies -1216.036500 Eh
Sum of electronic and thermal Enthalpies -1216.035556 Eh
Sum of electronic and thermal Free Energies -1216.113547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.1011 0.0012 0.1011

Quadrupole moment

XX YY ZZ XY XZ YZ
-262.4925 -151.5837 -150.6423 0.0005 0.2550 -0.0067

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