GENERAL INFO

Title: 000112527
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88025
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 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: -467.621883446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2945 0.5130 0.8490 1.6309

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4612 -72.3617 -69.8351 3.1073 -1.2420 -0.6725

JOB |

Energies

Energy Value Units
SCF Done: -467.621879035 Eh
Zero-point correction 0.276027 Eh
Thermal correction to Energy 0.290958 Eh
Thermal correction to Enthalpy 0.291902 Eh
Thermal correction to Gibbs Free Energy 0.234372 Eh
Sum of electronic and zero-point Energies -467.345852 Eh
Sum of electronic and thermal Energies -467.330921 Eh
Sum of electronic and thermal Enthalpies -467.329977 Eh
Sum of electronic and thermal Free Energies -467.387507 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2905 -0.5399 -0.8384 1.6309

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5368 -72.3316 -69.8016 -3.1557 1.3002 -0.6326

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