GENERAL INFO

Title: 000050241
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32980
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22 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: -620.086341910 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7931 0.4373 -1.1907 2.1964

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4735 -78.9057 -86.8535 -2.6828 6.9654 2.1106

JOB |

Energies

Energy Value Units
SCF Done: -620.086333633 Eh
Zero-point correction 0.315298 Eh
Thermal correction to Energy 0.333212 Eh
Thermal correction to Enthalpy 0.334156 Eh
Thermal correction to Gibbs Free Energy 0.265791 Eh
Sum of electronic and zero-point Energies -619.771036 Eh
Sum of electronic and thermal Energies -619.753122 Eh
Sum of electronic and thermal Enthalpies -619.752177 Eh
Sum of electronic and thermal Free Energies -619.820543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7743 -0.4818 -1.2018 2.1965

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2071 -79.0256 -86.9479 -3.3110 -6.9688 -2.2210

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