GENERAL INFO

Title: 000206843
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123814
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H16N2O
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: -879.034927102 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5259 -2.1598 1.5481 3.6663

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2832 -117.1210 -121.9297 14.4878 -10.0591 -2.9272

JOB |

Energies

Energy Value Units
SCF Done: -879.034944580 Eh
Zero-point correction 0.294936 Eh
Thermal correction to Energy 0.311695 Eh
Thermal correction to Enthalpy 0.312639 Eh
Thermal correction to Gibbs Free Energy 0.250469 Eh
Sum of electronic and zero-point Energies -878.740008 Eh
Sum of electronic and thermal Energies -878.723250 Eh
Sum of electronic and thermal Enthalpies -878.722306 Eh
Sum of electronic and thermal Free Energies -878.784475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5689 -2.3737 1.0988 3.6662

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5723 -115.3617 -123.0710 16.1397 -6.5199 -1.6499

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