GENERAL INFO

Title: 000104863
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109163
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 N 2 O 1
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: -879.074968295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5367 -3.8903 0.0095 8.4815

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6173 -118.7207 -128.9378 11.2160 -0.3346 0.0219

JOB |

Energies

Energy Value Units
SCF Done: -879.074958155 Eh
Zero-point correction 0.292056 Eh
Thermal correction to Energy 0.308921 Eh
Thermal correction to Enthalpy 0.309866 Eh
Thermal correction to Gibbs Free Energy 0.248067 Eh
Sum of electronic and zero-point Energies -878.782902 Eh
Sum of electronic and thermal Energies -878.766037 Eh
Sum of electronic and thermal Enthalpies -878.765093 Eh
Sum of electronic and thermal Free Energies -878.826892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5662 -3.8328 -0.0052 8.4816

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2253 -119.2710 -128.9405 10.2795 0.0002 -0.0054

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