GENERAL INFO

Title: 000094210
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61944
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 26 O 3
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: -697.587778212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1021 1.1009 1.0705 2.6032

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9841 -95.3594 -94.3934 5.6808 14.2680 -0.2388

JOB |

Energies

Energy Value Units
SCF Done: -697.587811721 Eh
Zero-point correction 0.365492 Eh
Thermal correction to Energy 0.385558 Eh
Thermal correction to Enthalpy 0.386502 Eh
Thermal correction to Gibbs Free Energy 0.313585 Eh
Sum of electronic and zero-point Energies -697.222320 Eh
Sum of electronic and thermal Energies -697.202254 Eh
Sum of electronic and thermal Enthalpies -697.201309 Eh
Sum of electronic and thermal Free Energies -697.274227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0904 -1.1722 1.0169 2.6034

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6045 -95.4246 -94.5425 6.5460 -13.9681 0.2653

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