GENERAL INFO

Title: 000236425
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136404
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: -898.969686273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9488 2.4969 -0.0005 2.6711

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1762 -119.1674 -120.8443 3.2121 0.0000 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -898.969672787 Eh
Zero-point correction 0.282806 Eh
Thermal correction to Energy 0.299308 Eh
Thermal correction to Enthalpy 0.300252 Eh
Thermal correction to Gibbs Free Energy 0.236176 Eh
Sum of electronic and zero-point Energies -898.686867 Eh
Sum of electronic and thermal Energies -898.670365 Eh
Sum of electronic and thermal Enthalpies -898.669421 Eh
Sum of electronic and thermal Free Energies -898.733497 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9751 2.4867 0.0001 2.6711

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2316 -119.0839 -120.8440 -2.8763 -0.0001 -0.0010

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