GENERAL INFO

Title: 000296183
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186433
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: -952.055508090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0332 -1.6332 1.5495 2.4771

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0034 -140.1292 -114.1042 12.9677 6.4119 -4.8292

JOB |

Energies

Energy Value Units
SCF Done: -952.055469299 Eh
Zero-point correction 0.267806 Eh
Thermal correction to Energy 0.286068 Eh
Thermal correction to Enthalpy 0.287013 Eh
Thermal correction to Gibbs Free Energy 0.219201 Eh
Sum of electronic and zero-point Energies -951.787663 Eh
Sum of electronic and thermal Energies -951.769401 Eh
Sum of electronic and thermal Enthalpies -951.768457 Eh
Sum of electronic and thermal Free Energies -951.836268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9213 -1.6383 1.6134 2.4770

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2779 -140.3381 -114.9195 11.7751 5.0759 -6.7344

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