GENERAL INFO

Title: 000140601
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72579
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 22 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: -468.835127336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2182 1.7560 -0.7128 1.9077

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2421 -73.9361 -70.8374 -4.3496 1.8646 3.8451

JOB |

Energies

Energy Value Units
SCF Done: -468.835123044 Eh
Zero-point correction 0.300927 Eh
Thermal correction to Energy 0.316027 Eh
Thermal correction to Enthalpy 0.316971 Eh
Thermal correction to Gibbs Free Energy 0.257880 Eh
Sum of electronic and zero-point Energies -468.534196 Eh
Sum of electronic and thermal Energies -468.519096 Eh
Sum of electronic and thermal Enthalpies -468.518152 Eh
Sum of electronic and thermal Free Energies -468.577243 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2119 1.6877 -0.8632 1.9075

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2045 -73.3795 -71.4570 -4.1514 2.2334 4.0215

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