GENERAL INFO

Title: 000201483
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119522
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 22 O 2
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: -543.971412691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8643 1.1064 -1.9226 2.8976

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9553 -82.5644 -70.9868 1.0769 -11.1333 -0.8656

JOB |

Energies

Energy Value Units
SCF Done: -543.971359065 Eh
Zero-point correction 0.305031 Eh
Thermal correction to Energy 0.321513 Eh
Thermal correction to Enthalpy 0.322458 Eh
Thermal correction to Gibbs Free Energy 0.258713 Eh
Sum of electronic and zero-point Energies -543.666328 Eh
Sum of electronic and thermal Energies -543.649846 Eh
Sum of electronic and thermal Enthalpies -543.648901 Eh
Sum of electronic and thermal Free Energies -543.712647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8596 -0.8645 2.0469 2.8975

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9313 -82.6066 -71.1180 0.2749 11.3043 0.5881

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