GENERAL INFO

Title: 000256584
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162571
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13NO4
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: -933.832371249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7601 1.1018 -0.8990 2.2627

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7587 -119.1208 -118.3204 -10.1660 -12.3586 6.4752

JOB |

Energies

Energy Value Units
SCF Done: -933.832334217 Eh
Zero-point correction 0.250402 Eh
Thermal correction to Energy 0.266505 Eh
Thermal correction to Enthalpy 0.267449 Eh
Thermal correction to Gibbs Free Energy 0.205866 Eh
Sum of electronic and zero-point Energies -933.581932 Eh
Sum of electronic and thermal Energies -933.565829 Eh
Sum of electronic and thermal Enthalpies -933.564885 Eh
Sum of electronic and thermal Free Energies -933.626468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7567 -1.0930 -0.9165 2.2628

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1395 -119.0197 -118.9020 -10.1853 11.8578 -6.2936

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