GENERAL INFO

Title: 000078433
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53120
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: -542.526645080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8138 0.1527 0.5692 5.8436

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4128 -73.7027 -80.3037 2.6360 3.5851 -1.2063

JOB |

Energies

Energy Value Units
SCF Done: -542.526645095 Eh
Zero-point correction 0.266968 Eh
Thermal correction to Energy 0.281379 Eh
Thermal correction to Enthalpy 0.282323 Eh
Thermal correction to Gibbs Free Energy 0.227018 Eh
Sum of electronic and zero-point Energies -542.259677 Eh
Sum of electronic and thermal Energies -542.245267 Eh
Sum of electronic and thermal Enthalpies -542.244322 Eh
Sum of electronic and thermal Free Energies -542.299627 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8062 -0.2728 0.6012 5.8436

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2499 -73.8400 -80.3472 3.2985 -3.7025 1.3172

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