GENERAL INFO

Title: 000228778
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142100
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: -660.534783714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6317 0.7578 -1.5211 2.3559

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1095 -94.7798 -96.1593 1.0056 -7.3391 -1.5212

JOB |

Energies

Energy Value Units
SCF Done: -660.534877951 Eh
Zero-point correction 0.368535 Eh
Thermal correction to Energy 0.386882 Eh
Thermal correction to Enthalpy 0.387826 Eh
Thermal correction to Gibbs Free Energy 0.319404 Eh
Sum of electronic and zero-point Energies -660.166343 Eh
Sum of electronic and thermal Energies -660.147996 Eh
Sum of electronic and thermal Enthalpies -660.147052 Eh
Sum of electronic and thermal Free Energies -660.215474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6399 0.8339 1.4714 2.3558

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1358 -96.3265 -94.4827 6.2203 4.8437 -0.1749

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