GENERAL INFO

Title: 000245882
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152081
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H9NO
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: -744.117553169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3407 -1.9443 0.0003 2.3617

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3486 -103.9421 -107.5572 9.6638 0.0006 -0.0013

JOB |

Energies

Energy Value Units
SCF Done: -744.117553853 Eh
Zero-point correction 0.200786 Eh
Thermal correction to Energy 0.213050 Eh
Thermal correction to Enthalpy 0.213994 Eh
Thermal correction to Gibbs Free Energy 0.162134 Eh
Sum of electronic and zero-point Energies -743.916768 Eh
Sum of electronic and thermal Energies -743.904504 Eh
Sum of electronic and thermal Enthalpies -743.903560 Eh
Sum of electronic and thermal Free Energies -743.955419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3381 -1.9461 0.0003 2.3617

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3282 -103.9367 -107.5572 9.6175 0.0007 -0.0014

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