GENERAL INFO

Title: 000229669
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141412
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: -660.525869095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9898 -0.1824 -0.3098 1.0530

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6624 -95.1396 -96.5750 2.8294 -1.7270 2.6968

JOB |

Energies

Energy Value Units
SCF Done: -660.525864189 Eh
Zero-point correction 0.367394 Eh
Thermal correction to Energy 0.385532 Eh
Thermal correction to Enthalpy 0.386476 Eh
Thermal correction to Gibbs Free Energy 0.322179 Eh
Sum of electronic and zero-point Energies -660.158470 Eh
Sum of electronic and thermal Energies -660.140332 Eh
Sum of electronic and thermal Enthalpies -660.139388 Eh
Sum of electronic and thermal Free Energies -660.203685 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9964 -0.1652 0.2979 1.0531

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5887 -95.1423 -96.6975 -2.6906 -1.7583 -2.6708

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