GENERAL INFO

Title: 000285768
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179039
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H22O
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: -544.958540281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5467 -2.6037 -1.1652 2.9044

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9163 -86.5463 -81.1972 -7.8006 -2.8149 -2.0825

JOB |

Energies

Energy Value Units
SCF Done: -544.958539153 Eh
Zero-point correction 0.314712 Eh
Thermal correction to Energy 0.329635 Eh
Thermal correction to Enthalpy 0.330579 Eh
Thermal correction to Gibbs Free Energy 0.271793 Eh
Sum of electronic and zero-point Energies -544.643827 Eh
Sum of electronic and thermal Energies -544.628904 Eh
Sum of electronic and thermal Enthalpies -544.627960 Eh
Sum of electronic and thermal Free Energies -544.686746 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5463 2.6071 -1.1577 2.9044

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9022 -86.5901 -81.2919 -7.7644 2.7820 2.2073

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