GENERAL INFO

Title: 000103790
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83478
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: -542.748142593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2130 1.8290 -3.6740 4.2796

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8668 -73.8134 -77.9353 -6.5846 14.6704 -0.4504

JOB |

Energies

Energy Value Units
SCF Done: -542.748169258 Eh
Zero-point correction 0.281590 Eh
Thermal correction to Energy 0.297203 Eh
Thermal correction to Enthalpy 0.298147 Eh
Thermal correction to Gibbs Free Energy 0.236963 Eh
Sum of electronic and zero-point Energies -542.466579 Eh
Sum of electronic and thermal Energies -542.450966 Eh
Sum of electronic and thermal Enthalpies -542.450022 Eh
Sum of electronic and thermal Free Energies -542.511206 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1932 -1.9436 -3.6212 4.2795

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9418 -73.7747 -78.2121 -7.2217 -14.8406 0.2687

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