GENERAL INFO

Title: 000257393
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161889
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H13NO3
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: -1048.98117654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9890 -0.4097 1.2592 5.1617

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6060 -134.1654 -150.4407 -4.6062 1.0734 -14.6078

JOB |

Energies

Energy Value Units
SCF Done: -1048.98119344 Eh
Zero-point correction 0.272558 Eh
Thermal correction to Energy 0.292451 Eh
Thermal correction to Enthalpy 0.293395 Eh
Thermal correction to Gibbs Free Energy 0.222056 Eh
Sum of electronic and zero-point Energies -1048.708636 Eh
Sum of electronic and thermal Energies -1048.688743 Eh
Sum of electronic and thermal Enthalpies -1048.687799 Eh
Sum of electronic and thermal Free Energies -1048.759138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9665 -0.7300 -1.1996 5.1612

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7398 -126.3941 -157.9010 4.0666 -1.3392 6.0568

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