GENERAL INFO

Title: 000040918
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27744
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 N 1 O 3
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: -781.403219133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9214 0.3372 -1.0107 4.0636

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3204 -99.8220 -89.4432 -9.1825 1.6635 -0.0832

JOB |

Energies

Energy Value Units
SCF Done: -781.403202575 Eh
Zero-point correction 0.211466 Eh
Thermal correction to Energy 0.225934 Eh
Thermal correction to Enthalpy 0.226878 Eh
Thermal correction to Gibbs Free Energy 0.166972 Eh
Sum of electronic and zero-point Energies -781.191737 Eh
Sum of electronic and thermal Energies -781.177269 Eh
Sum of electronic and thermal Enthalpies -781.176325 Eh
Sum of electronic and thermal Free Energies -781.236231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9657 0.4681 -0.7573 4.0644

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8254 -96.8876 -93.8645 -5.8838 -5.6198 -5.4580

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