GENERAL INFO

Title: 000287012
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185158
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H26O2
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: -660.443990853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9524 3.4347 1.7807 3.9843

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4628 -100.0597 -93.9291 16.4132 7.5728 -1.6311

JOB |

Energies

Energy Value Units
SCF Done: -660.443916895 Eh
Zero-point correction 0.364807 Eh
Thermal correction to Energy 0.383577 Eh
Thermal correction to Enthalpy 0.384521 Eh
Thermal correction to Gibbs Free Energy 0.315754 Eh
Sum of electronic and zero-point Energies -660.079110 Eh
Sum of electronic and thermal Energies -660.060340 Eh
Sum of electronic and thermal Enthalpies -660.059395 Eh
Sum of electronic and thermal Free Energies -660.128162 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9239 3.2481 2.1147 3.9844

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3688 -99.8990 -94.5589 15.8850 9.3894 -2.4685

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