GENERAL INFO

Title: 000243796
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147418
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: -660.562859286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1195 0.2536 1.4641 1.8604

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6334 -92.6572 -98.3863 -5.9321 -6.1409 -1.6088

JOB |

Energies

Energy Value Units
SCF Done: -660.562735978 Eh
Zero-point correction 0.365966 Eh
Thermal correction to Energy 0.385974 Eh
Thermal correction to Enthalpy 0.386918 Eh
Thermal correction to Gibbs Free Energy 0.313594 Eh
Sum of electronic and zero-point Energies -660.196770 Eh
Sum of electronic and thermal Energies -660.176762 Eh
Sum of electronic and thermal Enthalpies -660.175818 Eh
Sum of electronic and thermal Free Energies -660.249142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1033 -0.1710 -1.4881 1.8604

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7098 -92.3268 -98.7506 5.6177 6.4080 -1.3285

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