GENERAL INFO

Title: 000150509
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99910
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -1046.81481272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0954 -6.7032 1.5493 8.0066

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5495 -130.2016 -138.1140 19.4698 -6.9821 -0.3512

JOB |

Energies

Energy Value Units
SCF Done: -1046.81484190 Eh
Zero-point correction 0.245088 Eh
Thermal correction to Energy 0.263111 Eh
Thermal correction to Enthalpy 0.264055 Eh
Thermal correction to Gibbs Free Energy 0.197335 Eh
Sum of electronic and zero-point Energies -1046.569754 Eh
Sum of electronic and thermal Energies -1046.551731 Eh
Sum of electronic and thermal Enthalpies -1046.550787 Eh
Sum of electronic and thermal Free Energies -1046.617507 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8962 -6.8962 -1.1711 8.0068

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4182 -131.4017 -137.6822 -18.0693 -6.5268 0.6304

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