GENERAL INFO

Title: 000095379
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61025
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: -543.983804726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0503 -0.1649 0.0001 0.1724

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8978 -77.0319 -84.1220 -3.1786 7.4146 -2.1506

JOB |

Energies

Energy Value Units
SCF Done: -543.983806826 Eh
Zero-point correction 0.303364 Eh
Thermal correction to Energy 0.319430 Eh
Thermal correction to Enthalpy 0.320374 Eh
Thermal correction to Gibbs Free Energy 0.260833 Eh
Sum of electronic and zero-point Energies -543.680443 Eh
Sum of electronic and thermal Energies -543.664377 Eh
Sum of electronic and thermal Enthalpies -543.663433 Eh
Sum of electronic and thermal Free Energies -543.722974 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0501 0.1649 0.0061 0.1725

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8593 -76.8900 -84.3016 3.4417 -7.2568 -1.8607

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