GENERAL INFO

Title: 000175347
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107155
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: -542.510219924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4214 2.5731 0.7878 3.0433

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6274 -91.6554 -80.8037 2.4156 1.7474 -3.5535

JOB |

Energies

Energy Value Units
SCF Done: -542.510217034 Eh
Zero-point correction 0.266841 Eh
Thermal correction to Energy 0.281341 Eh
Thermal correction to Enthalpy 0.282285 Eh
Thermal correction to Gibbs Free Energy 0.224498 Eh
Sum of electronic and zero-point Energies -542.243376 Eh
Sum of electronic and thermal Energies -542.228876 Eh
Sum of electronic and thermal Enthalpies -542.227932 Eh
Sum of electronic and thermal Free Energies -542.285719 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4412 -2.5960 0.6679 3.0434

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5921 -92.0665 -80.3642 2.3836 -1.7080 2.8621

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