GENERAL INFO

Title: 000111750
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88352
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: -547.327934522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0241 1.3691 -0.0131 1.3693

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5170 -86.0425 -83.5566 5.4763 -0.0566 0.0162

JOB |

Energies

Energy Value Units
SCF Done: -547.327934146 Eh
Zero-point correction 0.356971 Eh
Thermal correction to Energy 0.375105 Eh
Thermal correction to Enthalpy 0.376049 Eh
Thermal correction to Gibbs Free Energy 0.308244 Eh
Sum of electronic and zero-point Energies -546.970963 Eh
Sum of electronic and thermal Energies -546.952829 Eh
Sum of electronic and thermal Enthalpies -546.951885 Eh
Sum of electronic and thermal Free Energies -547.019690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0274 -1.3690 0.0025 1.3693

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4906 -86.1209 -83.5565 -5.4669 0.0131 -0.0014

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