GENERAL INFO

Title: 000297008
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189281
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16O
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: -541.328247785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8846 0.0945 1.5289 1.7689

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7034 -73.3183 -78.4632 3.6943 -1.1046 3.3522

JOB |

Energies

Energy Value Units
SCF Done: -541.328220248 Eh
Zero-point correction 0.244157 Eh
Thermal correction to Energy 0.258627 Eh
Thermal correction to Enthalpy 0.259571 Eh
Thermal correction to Gibbs Free Energy 0.202713 Eh
Sum of electronic and zero-point Energies -541.084063 Eh
Sum of electronic and thermal Energies -541.069594 Eh
Sum of electronic and thermal Enthalpies -541.068649 Eh
Sum of electronic and thermal Free Energies -541.125508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9248 0.1578 1.4989 1.7683

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8221 -75.7239 -79.0393 3.1335 0.2972 -3.0463

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