GENERAL INFO

Title: 000245829
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152134
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H26O2
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: -622.473117239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0985 0.9845 -1.6268 2.1960

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4048 -88.7139 -89.5423 -2.9101 -0.4065 0.0716

JOB |

Energies

Energy Value Units
SCF Done: -622.473121737 Eh
Zero-point correction 0.358981 Eh
Thermal correction to Energy 0.378295 Eh
Thermal correction to Enthalpy 0.379239 Eh
Thermal correction to Gibbs Free Energy 0.308787 Eh
Sum of electronic and zero-point Energies -622.114140 Eh
Sum of electronic and thermal Energies -622.094826 Eh
Sum of electronic and thermal Enthalpies -622.093882 Eh
Sum of electronic and thermal Free Energies -622.164334 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2553 -0.7755 -1.6271 2.1965

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5605 -87.6429 -89.5129 -2.9691 0.3077 -0.0819

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