GENERAL INFO

Title: 000240864
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148339
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H13NO3
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: -972.806052909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8809 1.4950 0.3969 7.0526

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.8800 -131.1977 -117.5348 19.9687 1.9940 0.8695

JOB |

Energies

Energy Value Units
SCF Done: -972.806045044 Eh
Zero-point correction 0.262345 Eh
Thermal correction to Energy 0.279997 Eh
Thermal correction to Enthalpy 0.280941 Eh
Thermal correction to Gibbs Free Energy 0.213708 Eh
Sum of electronic and zero-point Energies -972.543700 Eh
Sum of electronic and thermal Energies -972.526048 Eh
Sum of electronic and thermal Enthalpies -972.525104 Eh
Sum of electronic and thermal Free Energies -972.592337 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8648 1.6036 0.2109 7.0528

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.6039 -129.8231 -119.3866 -19.5116 -4.8480 -5.0283

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