GENERAL INFO

Title: 000222969
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132215
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14O
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: -578.219238443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8339 -3.2972 -2.1514 4.8509

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4069 -90.8376 -79.4270 -1.8715 -1.0269 -4.7296

JOB |

Energies

Energy Value Units
SCF Done: -578.219230795 Eh
Zero-point correction 0.231345 Eh
Thermal correction to Energy 0.243908 Eh
Thermal correction to Enthalpy 0.244852 Eh
Thermal correction to Gibbs Free Energy 0.191492 Eh
Sum of electronic and zero-point Energies -577.987886 Eh
Sum of electronic and thermal Energies -577.975323 Eh
Sum of electronic and thermal Enthalpies -577.974379 Eh
Sum of electronic and thermal Free Energies -578.027739 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8667 -3.7814 1.0071 4.8509

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0299 -88.9781 -81.2908 -1.4429 0.1805 6.5109

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