GENERAL INFO

Title: 000222517
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132591
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14O
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: -616.280723820 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2297 -0.5097 -1.3308 1.8823

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2501 -93.5548 -80.2833 -2.7369 -6.2950 0.9355

JOB |

Energies

Energy Value Units
SCF Done: -616.280705648 Eh
Zero-point correction 0.237525 Eh
Thermal correction to Energy 0.250729 Eh
Thermal correction to Enthalpy 0.251673 Eh
Thermal correction to Gibbs Free Energy 0.197032 Eh
Sum of electronic and zero-point Energies -616.043180 Eh
Sum of electronic and thermal Energies -616.029977 Eh
Sum of electronic and thermal Enthalpies -616.029033 Eh
Sum of electronic and thermal Free Energies -616.083673 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2246 -1.3830 0.3617 1.8824

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6990 -79.8874 -93.7995 -6.4365 1.4073 0.4613

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