GENERAL INFO

Title: 000018935
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13195
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: -542.562888269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9414 -0.3491 -1.1781 2.2976

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7415 -73.1045 -84.9722 -0.2301 -5.6149 -1.6591

JOB |

Energies

Energy Value Units
SCF Done: -542.562885061 Eh
Zero-point correction 0.267369 Eh
Thermal correction to Energy 0.281952 Eh
Thermal correction to Enthalpy 0.282896 Eh
Thermal correction to Gibbs Free Energy 0.226200 Eh
Sum of electronic and zero-point Energies -542.295516 Eh
Sum of electronic and thermal Energies -542.280933 Eh
Sum of electronic and thermal Enthalpies -542.279989 Eh
Sum of electronic and thermal Free Energies -542.336685 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9324 -0.3329 -1.1976 2.2977

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5675 -73.0980 -85.1253 -0.1807 -5.5964 -1.5925

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