GENERAL INFO

Title: 000212993
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125075
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H22O2
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: -543.965507087 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1086 -2.6669 0.8088 4.1749

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9117 -80.0585 -76.7474 -10.1808 3.8044 -0.4065

JOB |

Energies

Energy Value Units
SCF Done: -543.965475481 Eh
Zero-point correction 0.305398 Eh
Thermal correction to Energy 0.321302 Eh
Thermal correction to Enthalpy 0.322246 Eh
Thermal correction to Gibbs Free Energy 0.262867 Eh
Sum of electronic and zero-point Energies -543.660077 Eh
Sum of electronic and thermal Energies -543.644174 Eh
Sum of electronic and thermal Enthalpies -543.643230 Eh
Sum of electronic and thermal Free Energies -543.702608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8385 -2.8921 1.0050 4.1751

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1058 -82.0952 -76.9716 -10.6580 4.5456 0.4590

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