GENERAL INFO

Title: 000221688
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132648
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: -660.561804047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1318 -1.4992 -1.5660 2.1720

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9962 -98.8772 -98.1405 -3.8267 0.6497 -6.3476

JOB |

Energies

Energy Value Units
SCF Done: -660.561809093 Eh
Zero-point correction 0.366121 Eh
Thermal correction to Energy 0.386087 Eh
Thermal correction to Enthalpy 0.387031 Eh
Thermal correction to Gibbs Free Energy 0.314250 Eh
Sum of electronic and zero-point Energies -660.195688 Eh
Sum of electronic and thermal Energies -660.175722 Eh
Sum of electronic and thermal Enthalpies -660.174778 Eh
Sum of electronic and thermal Free Energies -660.247559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2399 1.3449 -1.6885 2.1719

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1335 -95.8178 -99.1993 -5.6644 1.4887 6.0397

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