GENERAL INFO

Title: 000081500
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49953
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 10 O 2
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: -765.137758946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0090 -0.0048 -0.0715 0.0723

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4084 -120.2229 -107.3139 -13.5020 -0.0199 -0.1033

JOB |

Energies

Energy Value Units
SCF Done: -765.137865187 Eh
Zero-point correction 0.208709 Eh
Thermal correction to Energy 0.222576 Eh
Thermal correction to Enthalpy 0.223520 Eh
Thermal correction to Gibbs Free Energy 0.167713 Eh
Sum of electronic and zero-point Energies -764.929156 Eh
Sum of electronic and thermal Energies -764.915289 Eh
Sum of electronic and thermal Enthalpies -764.914345 Eh
Sum of electronic and thermal Free Energies -764.970152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0100 0.0026 -0.0719 0.0727

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9738 -111.6497 -107.2988 -21.0105 0.0349 0.0845

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