GENERAL INFO

Title: 000220674
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133250
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: -620.122163832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2002 0.0130 1.6359 2.0290

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8167 -84.1772 -90.5423 -2.8950 7.3263 -1.3646

JOB |

Energies

Energy Value Units
SCF Done: -620.122110855 Eh
Zero-point correction 0.317606 Eh
Thermal correction to Energy 0.334223 Eh
Thermal correction to Enthalpy 0.335168 Eh
Thermal correction to Gibbs Free Energy 0.272349 Eh
Sum of electronic and zero-point Energies -619.804505 Eh
Sum of electronic and thermal Energies -619.787887 Eh
Sum of electronic and thermal Enthalpies -619.786943 Eh
Sum of electronic and thermal Free Energies -619.849761 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7436 0.9321 -1.6419 2.0292

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6587 -89.2955 -90.7382 1.2670 -5.6474 4.8432

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