GENERAL INFO

Title: 000027154
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18694
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: -468.831263046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9572 0.9970 -1.2186 1.8426

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1346 -68.4829 -71.9569 -5.0120 5.1679 -2.5358

JOB |

Energies

Energy Value Units
SCF Done: -468.831280290 Eh
Zero-point correction 0.300708 Eh
Thermal correction to Energy 0.315860 Eh
Thermal correction to Enthalpy 0.316805 Eh
Thermal correction to Gibbs Free Energy 0.257920 Eh
Sum of electronic and zero-point Energies -468.530572 Eh
Sum of electronic and thermal Energies -468.515420 Eh
Sum of electronic and thermal Enthalpies -468.514476 Eh
Sum of electronic and thermal Free Energies -468.573361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9349 -1.0164 1.2199 1.8426

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9282 -68.5399 -72.1229 5.1913 -5.2314 -2.3910

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