GENERAL INFO

Title: 000263675
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167520
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H22O
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: -468.824915571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6557 -1.2150 -1.0915 1.7600

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2825 -70.6151 -74.7587 -1.0267 0.9304 -2.7787

JOB |

Energies

Energy Value Units
SCF Done: -468.824975335 Eh
Zero-point correction 0.300281 Eh
Thermal correction to Energy 0.315064 Eh
Thermal correction to Enthalpy 0.316008 Eh
Thermal correction to Gibbs Free Energy 0.260305 Eh
Sum of electronic and zero-point Energies -468.524695 Eh
Sum of electronic and thermal Energies -468.509911 Eh
Sum of electronic and thermal Enthalpies -468.508967 Eh
Sum of electronic and thermal Free Energies -468.564671 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7894 1.2702 0.9280 1.7601

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1706 -71.4539 -74.0389 0.9159 -1.3318 -3.1210

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