GENERAL INFO

Title: 000066871
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39099
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: -879.076283873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2442 -3.1975 0.5946 3.4822

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3003 -110.8794 -130.3626 -5.3200 4.6307 0.1546

JOB |

Energies

Energy Value Units
SCF Done: -879.076285309 Eh
Zero-point correction 0.293664 Eh
Thermal correction to Energy 0.311474 Eh
Thermal correction to Enthalpy 0.312418 Eh
Thermal correction to Gibbs Free Energy 0.246249 Eh
Sum of electronic and zero-point Energies -878.782621 Eh
Sum of electronic and thermal Energies -878.764812 Eh
Sum of electronic and thermal Enthalpies -878.763867 Eh
Sum of electronic and thermal Free Energies -878.830036 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2231 -3.2134 -0.5507 3.4821

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5044 -110.6864 -130.3741 5.2966 4.4830 -0.3987

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