GENERAL INFO

Title: 000220848
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133100
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16O2
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: -692.586609819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2815 0.3623 -1.2625 1.3433

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3384 -110.9905 -90.5155 -3.6587 -1.0793 -3.7896

JOB |

Energies

Energy Value Units
SCF Done: -692.586617798 Eh
Zero-point correction 0.264794 Eh
Thermal correction to Energy 0.278430 Eh
Thermal correction to Enthalpy 0.279374 Eh
Thermal correction to Gibbs Free Energy 0.224117 Eh
Sum of electronic and zero-point Energies -692.321823 Eh
Sum of electronic and thermal Energies -692.308188 Eh
Sum of electronic and thermal Enthalpies -692.307244 Eh
Sum of electronic and thermal Free Energies -692.362500 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2851 -0.3930 1.2525 1.3433

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3432 -110.7887 -90.6608 3.6512 1.1672 -4.2862

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