GENERAL INFO

Title: 000193618
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115900
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 11 N 1 O 4
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: -932.572943919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0829 -2.7703 5.8472 7.1672

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2648 -115.5823 -108.7199 -10.9629 23.8464 -6.7054

JOB |

Energies

Energy Value Units
SCF Done: -932.572901437 Eh
Zero-point correction 0.222776 Eh
Thermal correction to Energy 0.240608 Eh
Thermal correction to Enthalpy 0.241553 Eh
Thermal correction to Gibbs Free Energy 0.174134 Eh
Sum of electronic and zero-point Energies -932.350126 Eh
Sum of electronic and thermal Energies -932.332293 Eh
Sum of electronic and thermal Enthalpies -932.331349 Eh
Sum of electronic and thermal Free Energies -932.398767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1760 6.4248 -0.0631 7.1672

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4351 -102.7093 -119.5256 -25.0293 0.2082 0.1876

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