GENERAL INFO

Title: 000012713
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10611
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: -620.086879311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0703 1.5871 -1.3250 2.3281

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0266 -90.6441 -89.2143 6.5997 -5.2531 2.0120

JOB |

Energies

Energy Value Units
SCF Done: -620.086808817 Eh
Zero-point correction 0.315254 Eh
Thermal correction to Energy 0.333189 Eh
Thermal correction to Enthalpy 0.334133 Eh
Thermal correction to Gibbs Free Energy 0.265818 Eh
Sum of electronic and zero-point Energies -619.771554 Eh
Sum of electronic and thermal Energies -619.753620 Eh
Sum of electronic and thermal Enthalpies -619.752676 Eh
Sum of electronic and thermal Free Energies -619.820991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0504 1.6694 -1.2367 2.3280

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1485 -91.1361 -89.0102 7.0485 -5.0099 2.0286

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