GENERAL INFO

Title: 000285045
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179429
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14N2O3
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: -951.943219676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2307 -0.6649 0.8950 6.3296

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0628 -135.7413 -116.4377 -3.9054 5.6674 4.1730

JOB |

Energies

Energy Value Units
SCF Done: -951.943223157 Eh
Zero-point correction 0.266271 Eh
Thermal correction to Energy 0.284328 Eh
Thermal correction to Enthalpy 0.285273 Eh
Thermal correction to Gibbs Free Energy 0.216997 Eh
Sum of electronic and zero-point Energies -951.676952 Eh
Sum of electronic and thermal Energies -951.658895 Eh
Sum of electronic and thermal Enthalpies -951.657951 Eh
Sum of electronic and thermal Free Energies -951.726226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1635 0.8585 1.1525 6.3288

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2466 -132.2766 -115.1836 5.2106 1.5682 -4.3166

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