GENERAL INFO

Title: 000093847
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64877
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -658.152068022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5422 -0.7240 1.3353 1.6128

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0776 -89.9538 -97.8328 -3.1138 1.8553 2.2474

JOB |

Energies

Energy Value Units
SCF Done: -658.151954257 Eh
Zero-point correction 0.322137 Eh
Thermal correction to Energy 0.338770 Eh
Thermal correction to Enthalpy 0.339714 Eh
Thermal correction to Gibbs Free Energy 0.278411 Eh
Sum of electronic and zero-point Energies -657.829817 Eh
Sum of electronic and thermal Energies -657.813184 Eh
Sum of electronic and thermal Enthalpies -657.812240 Eh
Sum of electronic and thermal Free Energies -657.873544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7964 0.7150 1.2066 1.6129

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0028 -92.0079 -96.9288 0.0223 -0.3681 -3.6479

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