GENERAL INFO

Title: 000245883
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152082
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: -744.109660164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4101 -5.9265 0.0002 5.9406

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4346 -104.8759 -107.5819 3.7159 -0.0004 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -744.109659060 Eh
Zero-point correction 0.200567 Eh
Thermal correction to Energy 0.212859 Eh
Thermal correction to Enthalpy 0.213803 Eh
Thermal correction to Gibbs Free Energy 0.161840 Eh
Sum of electronic and zero-point Energies -743.909092 Eh
Sum of electronic and thermal Energies -743.896800 Eh
Sum of electronic and thermal Enthalpies -743.895856 Eh
Sum of electronic and thermal Free Energies -743.947819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4418 -5.9242 0.0002 5.9406

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4745 -104.8608 -107.5819 3.8748 -0.0005 -0.0002

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