GENERAL INFO

Title: 000296538
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189695
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: -899.958773371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7975 -2.4032 -1.0249 3.8278

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7308 -124.6714 -133.5040 -8.5247 -2.0476 -0.3555

JOB |

Energies

Energy Value Units
SCF Done: -899.958776465 Eh
Zero-point correction 0.291145 Eh
Thermal correction to Energy 0.308334 Eh
Thermal correction to Enthalpy 0.309279 Eh
Thermal correction to Gibbs Free Energy 0.245748 Eh
Sum of electronic and zero-point Energies -899.667632 Eh
Sum of electronic and thermal Energies -899.650442 Eh
Sum of electronic and thermal Enthalpies -899.649498 Eh
Sum of electronic and thermal Free Energies -899.713029 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8291 -2.3181 1.1285 3.8277

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3252 -123.2756 -133.3527 8.9004 0.3366 0.7863

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