GENERAL INFO

Title: 000233407
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138755
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18O
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: -542.556789464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6251 0.0016 -1.3053 1.4473

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1561 -74.3631 -81.9905 -0.0114 -4.6256 0.0059

JOB |

Energies

Energy Value Units
SCF Done: -542.556791434 Eh
Zero-point correction 0.267337 Eh
Thermal correction to Energy 0.281602 Eh
Thermal correction to Enthalpy 0.282547 Eh
Thermal correction to Gibbs Free Energy 0.225457 Eh
Sum of electronic and zero-point Energies -542.289454 Eh
Sum of electronic and thermal Energies -542.275189 Eh
Sum of electronic and thermal Enthalpies -542.274245 Eh
Sum of electronic and thermal Free Energies -542.331334 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6317 -0.0002 -1.3021 1.4473

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2710 -74.3631 -82.0188 -0.0177 4.3985 -0.0017

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