GENERAL INFO

Title: 000263335
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167727
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: -899.956840576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0694 3.4096 -0.6781 3.6372

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0427 -122.2377 -133.5280 13.6688 -3.3823 -1.7925

JOB |

Energies

Energy Value Units
SCF Done: -899.956840387 Eh
Zero-point correction 0.290670 Eh
Thermal correction to Energy 0.307151 Eh
Thermal correction to Enthalpy 0.308095 Eh
Thermal correction to Gibbs Free Energy 0.246361 Eh
Sum of electronic and zero-point Energies -899.666171 Eh
Sum of electronic and thermal Energies -899.649689 Eh
Sum of electronic and thermal Enthalpies -899.648745 Eh
Sum of electronic and thermal Free Energies -899.710480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9341 3.4598 0.6215 3.6372

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3756 -120.8732 -133.6085 -14.1860 -2.8736 1.6929

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