GENERAL INFO

Title: 000229928
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141232
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11NO3
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: -819.492490328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4713 3.6419 2.0609 4.8599

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9255 -99.9995 -110.4535 10.7602 6.9271 0.3605

JOB |

Energies

Energy Value Units
SCF Done: -819.492455666 Eh
Zero-point correction 0.217487 Eh
Thermal correction to Energy 0.232826 Eh
Thermal correction to Enthalpy 0.233771 Eh
Thermal correction to Gibbs Free Energy 0.172813 Eh
Sum of electronic and zero-point Energies -819.274969 Eh
Sum of electronic and thermal Energies -819.259629 Eh
Sum of electronic and thermal Enthalpies -819.258685 Eh
Sum of electronic and thermal Free Energies -819.319643 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2862 4.2415 0.6336 4.8599

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2963 -101.5929 -109.1536 11.5894 3.2422 -2.2116

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