GENERAL INFO

Title: 000258476
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160978
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16O2
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: -730.662733737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7216 -3.7086 -0.5985 3.8252

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4162 -99.3711 -97.2357 -3.6874 -0.2219 -1.6828

JOB |

Energies

Energy Value Units
SCF Done: -730.662666055 Eh
Zero-point correction 0.267818 Eh
Thermal correction to Energy 0.284253 Eh
Thermal correction to Enthalpy 0.285198 Eh
Thermal correction to Gibbs Free Energy 0.221206 Eh
Sum of electronic and zero-point Energies -730.394848 Eh
Sum of electronic and thermal Energies -730.378413 Eh
Sum of electronic and thermal Enthalpies -730.377468 Eh
Sum of electronic and thermal Free Energies -730.441460 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8670 -3.7229 0.1408 3.8251

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7355 -99.4359 -96.5574 -3.7952 1.0224 -1.1418

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