GENERAL INFO

Title: 000023268
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16188
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: -547.340192394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0088 -1.7329 0.5294 1.8120

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3491 -90.4056 -80.5359 0.4302 -0.0612 1.0311

JOB |

Energies

Energy Value Units
SCF Done: -547.340113702 Eh
Zero-point correction 0.356380 Eh
Thermal correction to Energy 0.374565 Eh
Thermal correction to Enthalpy 0.375509 Eh
Thermal correction to Gibbs Free Energy 0.307189 Eh
Sum of electronic and zero-point Energies -546.983734 Eh
Sum of electronic and thermal Energies -546.965549 Eh
Sum of electronic and thermal Enthalpies -546.964604 Eh
Sum of electronic and thermal Free Energies -547.032925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0145 -1.6705 0.7012 1.8117

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3472 -90.1170 -80.8800 0.4133 -0.1075 2.0472

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