GENERAL INFO

Title: 000250476
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156154
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: -542.505931308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1512 0.5431 -3.2392 3.4803

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7188 -76.9971 -87.9131 -2.1317 2.5535 1.7679

JOB |

Energies

Energy Value Units
SCF Done: -542.505994774 Eh
Zero-point correction 0.268222 Eh
Thermal correction to Energy 0.282276 Eh
Thermal correction to Enthalpy 0.283220 Eh
Thermal correction to Gibbs Free Energy 0.226497 Eh
Sum of electronic and zero-point Energies -542.237773 Eh
Sum of electronic and thermal Energies -542.223719 Eh
Sum of electronic and thermal Enthalpies -542.222775 Eh
Sum of electronic and thermal Free Energies -542.279498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1700 -1.0302 -3.1115 3.4802

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6354 -77.8599 -87.2600 -2.6670 -2.3504 -3.1444

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