GENERAL INFO

Title: 000266837
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165597
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12O
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: -653.170716841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7387 4.0685 -0.0006 4.4245

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2129 -94.9146 -97.2728 3.6395 0.0016 0.0017

JOB |

Energies

Energy Value Units
SCF Done: -653.170704281 Eh
Zero-point correction 0.220884 Eh
Thermal correction to Energy 0.234033 Eh
Thermal correction to Enthalpy 0.234977 Eh
Thermal correction to Gibbs Free Energy 0.181614 Eh
Sum of electronic and zero-point Energies -652.949821 Eh
Sum of electronic and thermal Energies -652.936671 Eh
Sum of electronic and thermal Enthalpies -652.935727 Eh
Sum of electronic and thermal Free Energies -652.989091 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7883 -4.0469 0.0006 4.4244

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6790 -94.9023 -97.2726 -4.3683 -0.0017 0.0013

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