GENERAL INFO

Title: 000288220
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184322
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H20O
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: -543.717129186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0502 -1.0630 -3.3935 4.1048

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6380 -80.0690 -87.9286 3.8483 10.9117 -4.4446

JOB |

Energies

Energy Value Units
SCF Done: -543.717132417 Eh
Zero-point correction 0.286352 Eh
Thermal correction to Energy 0.303152 Eh
Thermal correction to Enthalpy 0.304097 Eh
Thermal correction to Gibbs Free Energy 0.239572 Eh
Sum of electronic and zero-point Energies -543.430780 Eh
Sum of electronic and thermal Energies -543.413980 Eh
Sum of electronic and thermal Enthalpies -543.413036 Eh
Sum of electronic and thermal Free Energies -543.477560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2060 -1.5178 2.0650 4.1045

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1245 -81.6955 -78.8746 -7.0079 4.9803 2.7406

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