GENERAL INFO

Title: 000237898
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144118
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: -660.537121827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4633 -0.7125 -1.4696 2.1928

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1945 -97.9571 -94.5811 -2.6676 -2.5961 -1.3556

JOB |

Energies

Energy Value Units
SCF Done: -660.537135529 Eh
Zero-point correction 0.367477 Eh
Thermal correction to Energy 0.385925 Eh
Thermal correction to Enthalpy 0.386869 Eh
Thermal correction to Gibbs Free Energy 0.320452 Eh
Sum of electronic and zero-point Energies -660.169659 Eh
Sum of electronic and thermal Energies -660.151210 Eh
Sum of electronic and thermal Enthalpies -660.150266 Eh
Sum of electronic and thermal Free Energies -660.216683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4584 0.7816 -1.4390 2.1928

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0944 -98.1427 -94.3898 -2.7624 2.5709 1.2145

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