GENERAL INFO

Title: 000282462
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191233
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H15NO
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: -899.956044586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4953 -3.2916 1.2222 3.8164

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4032 -112.4485 -133.7339 18.2994 -6.8148 0.4415

JOB |

Energies

Energy Value Units
SCF Done: -899.956044123 Eh
Zero-point correction 0.290699 Eh
Thermal correction to Energy 0.307130 Eh
Thermal correction to Enthalpy 0.308075 Eh
Thermal correction to Gibbs Free Energy 0.246449 Eh
Sum of electronic and zero-point Energies -899.665345 Eh
Sum of electronic and thermal Energies -899.648914 Eh
Sum of electronic and thermal Enthalpies -899.647969 Eh
Sum of electronic and thermal Free Energies -899.709595 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4619 3.3054 1.2254 3.8164

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6315 -112.8594 -133.6891 17.9234 6.6596 -0.4273

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