GENERAL INFO

Title: 000141512
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73300
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: -468.837435245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3040 -1.4992 0.8748 1.7622

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6233 -76.8363 -69.2858 1.5027 -0.8001 2.7023

JOB |

Energies

Energy Value Units
SCF Done: -468.837386950 Eh
Zero-point correction 0.300448 Eh
Thermal correction to Energy 0.315700 Eh
Thermal correction to Enthalpy 0.316644 Eh
Thermal correction to Gibbs Free Energy 0.256851 Eh
Sum of electronic and zero-point Energies -468.536939 Eh
Sum of electronic and thermal Energies -468.521687 Eh
Sum of electronic and thermal Enthalpies -468.520743 Eh
Sum of electronic and thermal Free Energies -468.580536 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3207 -1.2312 1.2187 1.7618

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6477 -75.0312 -71.1648 1.2802 -1.1657 4.2264

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