GENERAL INFO

Title: 000041113
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27625
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: -542.563816866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8162 -0.1854 -1.1228 2.1433

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5451 -80.6735 -77.1004 -2.1985 -4.2068 -1.1704

JOB |

Energies

Energy Value Units
SCF Done: -542.563857516 Eh
Zero-point correction 0.268761 Eh
Thermal correction to Energy 0.283108 Eh
Thermal correction to Enthalpy 0.284052 Eh
Thermal correction to Gibbs Free Energy 0.227220 Eh
Sum of electronic and zero-point Energies -542.295097 Eh
Sum of electronic and thermal Energies -542.280750 Eh
Sum of electronic and thermal Enthalpies -542.279806 Eh
Sum of electronic and thermal Free Energies -542.336638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8020 0.6124 0.9858 2.1434

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3765 -81.1442 -76.6750 3.6124 3.0247 0.2992

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