GENERAL INFO

Title: 000086623
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58453
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 O 2
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: -618.893935769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5170 5.3536 -0.0573 5.5647

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9128 -91.6842 -86.1343 21.8859 0.2223 -0.7221

JOB |

Energies

Energy Value Units
SCF Done: -618.893936980 Eh
Zero-point correction 0.294940 Eh
Thermal correction to Energy 0.310937 Eh
Thermal correction to Enthalpy 0.311881 Eh
Thermal correction to Gibbs Free Energy 0.249184 Eh
Sum of electronic and zero-point Energies -618.598997 Eh
Sum of electronic and thermal Energies -618.583000 Eh
Sum of electronic and thermal Enthalpies -618.582056 Eh
Sum of electronic and thermal Free Energies -618.644753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4951 -5.3586 0.1294 5.5647

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4113 -91.8817 -86.1133 -23.1123 0.0935 -0.7292

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