GENERAL INFO

Title: 000143650
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77798
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: -620.043524285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2744 -1.0897 -0.0168 1.1238

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9675 -86.9966 -86.5574 2.8666 -7.6414 -1.5704

JOB |

Energies

Energy Value Units
SCF Done: -620.043567622 Eh
Zero-point correction 0.315653 Eh
Thermal correction to Energy 0.332343 Eh
Thermal correction to Enthalpy 0.333288 Eh
Thermal correction to Gibbs Free Energy 0.272817 Eh
Sum of electronic and zero-point Energies -619.727914 Eh
Sum of electronic and thermal Energies -619.711224 Eh
Sum of electronic and thermal Enthalpies -619.710280 Eh
Sum of electronic and thermal Free Energies -619.770751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3359 -1.0710 -0.0521 1.1236

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2689 -87.0222 -86.3649 -2.6485 -7.7221 1.9271

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