GENERAL INFO

Title: 000102778
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81781
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 22 O 1
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: -582.970808955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0419 -1.1162 -2.4051 2.8488

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3673 -82.7580 -87.7530 1.3873 4.4807 0.2017

JOB |

Energies

Energy Value Units
SCF Done: -582.970812454 Eh
Zero-point correction 0.314512 Eh
Thermal correction to Energy 0.332402 Eh
Thermal correction to Enthalpy 0.333346 Eh
Thermal correction to Gibbs Free Energy 0.267010 Eh
Sum of electronic and zero-point Energies -582.656301 Eh
Sum of electronic and thermal Energies -582.638410 Eh
Sum of electronic and thermal Enthalpies -582.637466 Eh
Sum of electronic and thermal Free Energies -582.703802 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8625 -1.3404 -2.3613 2.8489

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6275 -83.7243 -87.4597 3.7297 4.2705 -0.5562

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