GENERAL INFO

Title: 000246267
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151804
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H15NO2
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: -898.966716865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4429 3.6635 -3.6675 5.3809

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3042 -116.1054 -122.9832 -6.3424 -2.9460 -1.3438

JOB |

Energies

Energy Value Units
SCF Done: -898.966636231 Eh
Zero-point correction 0.282678 Eh
Thermal correction to Energy 0.300009 Eh
Thermal correction to Enthalpy 0.300953 Eh
Thermal correction to Gibbs Free Energy 0.235332 Eh
Sum of electronic and zero-point Energies -898.683958 Eh
Sum of electronic and thermal Energies -898.666627 Eh
Sum of electronic and thermal Enthalpies -898.665683 Eh
Sum of electronic and thermal Free Energies -898.731304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3129 4.6659 2.3376 5.3813

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4423 -115.9593 -124.0354 4.5751 -2.8268 -0.7546

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