GENERAL INFO

Title: 000242556
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145957
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9NO3
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: -780.148363293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2508 -1.1413 -0.0002 8.3293

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8534 -82.5326 -100.2303 2.0217 0.0009 0.0069

JOB |

Energies

Energy Value Units
SCF Done: -780.148363382 Eh
Zero-point correction 0.189336 Eh
Thermal correction to Energy 0.201570 Eh
Thermal correction to Enthalpy 0.202514 Eh
Thermal correction to Gibbs Free Energy 0.150886 Eh
Sum of electronic and zero-point Energies -779.959027 Eh
Sum of electronic and thermal Energies -779.946793 Eh
Sum of electronic and thermal Enthalpies -779.945849 Eh
Sum of electronic and thermal Free Energies -779.997477 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2552 1.1086 0.0002 8.3293

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2367 -82.6098 -100.2303 -2.0589 -0.0013 0.0069

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