GENERAL INFO

Title: 000101538
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82608
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 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: -542.714354758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8462 -0.5568 1.1384 1.5238

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7953 -77.2134 -74.3623 1.5499 -4.8823 0.1837

JOB |

Energies

Energy Value Units
SCF Done: -542.714368352 Eh
Zero-point correction 0.283543 Eh
Thermal correction to Energy 0.298038 Eh
Thermal correction to Enthalpy 0.298982 Eh
Thermal correction to Gibbs Free Energy 0.242847 Eh
Sum of electronic and zero-point Energies -542.430825 Eh
Sum of electronic and thermal Energies -542.416331 Eh
Sum of electronic and thermal Enthalpies -542.415386 Eh
Sum of electronic and thermal Free Energies -542.471522 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8151 0.5256 -1.1751 1.5237

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5454 -77.1904 -74.6820 -1.4318 4.9201 0.2842

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