GENERAL INFO

Title: 000006548
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3560
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: -468.840616790 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2569 1.4827 -0.4219 1.9891

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2603 -75.3434 -71.0659 4.9081 -3.5284 1.8518

JOB |

Energies

Energy Value Units
SCF Done: -468.840615549 Eh
Zero-point correction 0.299778 Eh
Thermal correction to Energy 0.314994 Eh
Thermal correction to Enthalpy 0.315938 Eh
Thermal correction to Gibbs Free Energy 0.257413 Eh
Sum of electronic and zero-point Energies -468.540837 Eh
Sum of electronic and thermal Energies -468.525622 Eh
Sum of electronic and thermal Enthalpies -468.524677 Eh
Sum of electronic and thermal Free Energies -468.583202 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2558 1.4793 -0.4371 1.9891

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2682 -75.4059 -71.1241 4.9306 -3.5982 1.9260

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