GENERAL INFO

Title: 000142711
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76159
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: -542.546805124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7029 -2.1819 1.9179 2.9888

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0625 -83.9291 -79.8698 -0.6872 0.0127 4.3970

JOB |

Energies

Energy Value Units
SCF Done: -542.546990489 Eh
Zero-point correction 0.273299 Eh
Thermal correction to Energy 0.284889 Eh
Thermal correction to Enthalpy 0.285833 Eh
Thermal correction to Gibbs Free Energy 0.236288 Eh
Sum of electronic and zero-point Energies -542.273691 Eh
Sum of electronic and thermal Energies -542.262102 Eh
Sum of electronic and thermal Enthalpies -542.261157 Eh
Sum of electronic and thermal Free Energies -542.310703 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7098 -1.9146 2.1827 2.9889

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0327 -82.8614 -81.0578 -0.6866 0.0716 4.8417

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