GENERAL INFO

Title: 000251209
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155186
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H22O2
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: -620.116268709 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2207 1.5221 0.2452 1.5574

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8975 -92.2004 -85.9466 -3.5436 -1.3973 -2.0368

JOB |

Energies

Energy Value Units
SCF Done: -620.116326384 Eh
Zero-point correction 0.319927 Eh
Thermal correction to Energy 0.334899 Eh
Thermal correction to Enthalpy 0.335843 Eh
Thermal correction to Gibbs Free Energy 0.276735 Eh
Sum of electronic and zero-point Energies -619.796400 Eh
Sum of electronic and thermal Energies -619.781428 Eh
Sum of electronic and thermal Enthalpies -619.780484 Eh
Sum of electronic and thermal Free Energies -619.839591 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2172 -1.5197 0.2616 1.5572

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9438 -92.9883 -85.3639 3.7242 0.1945 0.3558

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