GENERAL INFO

Title: 000249789
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153058
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16O2
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: -616.455374680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6597 0.5817 2.5800 2.7258

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3880 -83.5329 -80.6760 -5.9955 -3.3995 1.5246

JOB |

Energies

Energy Value Units
SCF Done: -616.455382711 Eh
Zero-point correction 0.249144 Eh
Thermal correction to Energy 0.264105 Eh
Thermal correction to Enthalpy 0.265049 Eh
Thermal correction to Gibbs Free Energy 0.205106 Eh
Sum of electronic and zero-point Energies -616.206239 Eh
Sum of electronic and thermal Energies -616.191278 Eh
Sum of electronic and thermal Enthalpies -616.190334 Eh
Sum of electronic and thermal Free Energies -616.250277 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7747 2.5742 0.4507 2.7257

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4439 -80.8580 -84.3490 3.4311 5.0207 0.7410

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