GENERAL INFO

Title: 000144384
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77260
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: -542.501715388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1072 1.2151 1.0986 1.9771

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4796 -81.4403 -76.3204 -1.7979 2.5030 -3.3821

JOB |

Energies

Energy Value Units
SCF Done: -542.501661953 Eh
Zero-point correction 0.273661 Eh
Thermal correction to Energy 0.284575 Eh
Thermal correction to Enthalpy 0.285520 Eh
Thermal correction to Gibbs Free Energy 0.238839 Eh
Sum of electronic and zero-point Energies -542.228001 Eh
Sum of electronic and thermal Energies -542.217087 Eh
Sum of electronic and thermal Enthalpies -542.216142 Eh
Sum of electronic and thermal Free Energies -542.262823 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0302 1.2811 1.0997 1.9779

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3718 -81.6484 -76.3968 -1.7092 2.6383 -3.2435

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