GENERAL INFO

Title: 000025045
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17768
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 26 O 1
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: -547.340093276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0515 1.8812 0.5540 1.9618

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1158 -90.0491 -80.6362 10.0973 3.0760 -1.3448

JOB |

Energies

Energy Value Units
SCF Done: -547.340080210 Eh
Zero-point correction 0.356711 Eh
Thermal correction to Energy 0.374702 Eh
Thermal correction to Enthalpy 0.375646 Eh
Thermal correction to Gibbs Free Energy 0.308566 Eh
Sum of electronic and zero-point Energies -546.983370 Eh
Sum of electronic and thermal Energies -546.965378 Eh
Sum of electronic and thermal Enthalpies -546.964434 Eh
Sum of electronic and thermal Free Energies -547.031514 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0436 -1.8626 0.6144 1.9618

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0311 -90.0063 -80.7845 9.9917 -3.4333 1.7313

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