GENERAL INFO

Title: 000240195
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152658
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H26O
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: -585.396579771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4810 -1.0533 -0.8337 1.9995

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5002 -91.9810 -89.9614 5.3749 1.2583 -2.6664

JOB |

Energies

Energy Value Units
SCF Done: -585.396571694 Eh
Zero-point correction 0.364386 Eh
Thermal correction to Energy 0.381523 Eh
Thermal correction to Enthalpy 0.382468 Eh
Thermal correction to Gibbs Free Energy 0.320393 Eh
Sum of electronic and zero-point Energies -585.032186 Eh
Sum of electronic and thermal Energies -585.015048 Eh
Sum of electronic and thermal Enthalpies -585.014104 Eh
Sum of electronic and thermal Free Energies -585.076179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4735 1.0656 0.8314 1.9995

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3928 -92.0220 -89.9555 -5.3359 -1.2362 -2.6780

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