GENERAL INFO

Title: 000143954
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77552
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: -468.835192481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4048 -1.1107 0.0499 1.7916

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6516 -73.5914 -70.0801 0.6585 -3.2601 0.9122

JOB |

Energies

Energy Value Units
SCF Done: -468.835192484 Eh
Zero-point correction 0.300734 Eh
Thermal correction to Energy 0.315091 Eh
Thermal correction to Enthalpy 0.316035 Eh
Thermal correction to Gibbs Free Energy 0.259651 Eh
Sum of electronic and zero-point Energies -468.534459 Eh
Sum of electronic and thermal Energies -468.520101 Eh
Sum of electronic and thermal Enthalpies -468.519157 Eh
Sum of electronic and thermal Free Energies -468.575542 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3861 1.1347 -0.0339 1.7916

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6341 -73.6281 -70.0445 -0.6722 3.2524 0.9438

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