GENERAL INFO

Title: 000280595
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176503
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14N2O4
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: -1065.22124686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7815 -1.4566 -0.6034 2.3789

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5373 -131.4570 -134.8568 6.3982 4.5295 2.2474

JOB |

Energies

Energy Value Units
SCF Done: -1065.22124773 Eh
Zero-point correction 0.275224 Eh
Thermal correction to Energy 0.294880 Eh
Thermal correction to Enthalpy 0.295824 Eh
Thermal correction to Gibbs Free Energy 0.225888 Eh
Sum of electronic and zero-point Energies -1064.946024 Eh
Sum of electronic and thermal Energies -1064.926368 Eh
Sum of electronic and thermal Enthalpies -1064.925424 Eh
Sum of electronic and thermal Free Energies -1064.995359 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8463 1.4996 0.0230 2.3786

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3511 -129.2866 -136.0112 8.9815 0.0035 0.0311

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