GENERAL INFO

Title: 000093391
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65179
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: -543.959811702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8044 1.6564 -1.3273 2.7859

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6188 -76.6170 -74.7071 -4.7452 -10.0237 -1.4674

JOB |

Energies

Energy Value Units
SCF Done: -543.959807405 Eh
Zero-point correction 0.305600 Eh
Thermal correction to Energy 0.322015 Eh
Thermal correction to Enthalpy 0.322959 Eh
Thermal correction to Gibbs Free Energy 0.259477 Eh
Sum of electronic and zero-point Energies -543.654207 Eh
Sum of electronic and thermal Energies -543.637792 Eh
Sum of electronic and thermal Enthalpies -543.636848 Eh
Sum of electronic and thermal Free Energies -543.700330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8039 1.6791 1.2991 2.7859

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5337 -76.5980 -74.8582 4.5615 -10.2060 1.5290

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