GENERAL INFO

Title: 000090839
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60426
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 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: -691.407059235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2022 -2.4620 0.9970 2.6639

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3996 -83.2412 -93.7292 4.2129 -4.6788 2.9464

JOB |

Energies

Energy Value Units
SCF Done: -691.407007877 Eh
Zero-point correction 0.241135 Eh
Thermal correction to Energy 0.255548 Eh
Thermal correction to Enthalpy 0.256492 Eh
Thermal correction to Gibbs Free Energy 0.198167 Eh
Sum of electronic and zero-point Energies -691.165873 Eh
Sum of electronic and thermal Energies -691.151460 Eh
Sum of electronic and thermal Enthalpies -691.150516 Eh
Sum of electronic and thermal Free Energies -691.208841 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5627 2.4930 -0.7505 2.6636

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3382 -82.7728 -93.3439 -4.1596 4.3254 3.4322

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