GENERAL INFO

Title: 000249502
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153283
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H20O
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: -581.805128494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1654 0.1771 -0.3433 2.1996

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3940 -81.8240 -83.2673 -7.7957 -3.3812 -0.3251

JOB |

Energies

Energy Value Units
SCF Done: -581.805158997 Eh
Zero-point correction 0.297477 Eh
Thermal correction to Energy 0.312874 Eh
Thermal correction to Enthalpy 0.313818 Eh
Thermal correction to Gibbs Free Energy 0.253055 Eh
Sum of electronic and zero-point Energies -581.507682 Eh
Sum of electronic and thermal Energies -581.492285 Eh
Sum of electronic and thermal Enthalpies -581.491341 Eh
Sum of electronic and thermal Free Energies -581.552104 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1654 -0.1392 -0.3603 2.1996

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5399 -81.6649 -83.2144 -7.7325 2.9315 0.3290

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