GENERAL INFO

Title: 000137476
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70987
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: -468.838556017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7499 -0.0138 -0.8489 1.9450

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3655 -71.4263 -73.0943 -1.2299 -3.3653 0.6384

JOB |

Energies

Energy Value Units
SCF Done: -468.838596532 Eh
Zero-point correction 0.300632 Eh
Thermal correction to Energy 0.315783 Eh
Thermal correction to Enthalpy 0.316728 Eh
Thermal correction to Gibbs Free Energy 0.258913 Eh
Sum of electronic and zero-point Energies -468.537965 Eh
Sum of electronic and thermal Energies -468.522813 Eh
Sum of electronic and thermal Enthalpies -468.521869 Eh
Sum of electronic and thermal Free Energies -468.579683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7514 0.0864 -0.8411 1.9448

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5259 -71.3373 -73.0688 -1.0805 -3.3808 0.8312

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