GENERAL INFO

Title: 000109652
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85135
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 O 1
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: -542.562316819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8181 1.1619 0.0010 1.4210

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4641 -72.1683 -84.0716 7.2075 0.0048 0.0019

JOB |

Energies

Energy Value Units
SCF Done: -542.562381553 Eh
Zero-point correction 0.267691 Eh
Thermal correction to Energy 0.281484 Eh
Thermal correction to Enthalpy 0.282429 Eh
Thermal correction to Gibbs Free Energy 0.227725 Eh
Sum of electronic and zero-point Energies -542.294691 Eh
Sum of electronic and thermal Energies -542.280897 Eh
Sum of electronic and thermal Enthalpies -542.279953 Eh
Sum of electronic and thermal Free Energies -542.334657 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0591 -0.9471 0.0012 1.4208

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5126 -69.1324 -84.0724 5.3060 -0.0062 -0.0078

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