GENERAL INFO

Title: 000093832
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64884
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 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: -541.585320262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7736 0.2351 -1.4843 1.6902

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4248 -68.2663 -76.7573 -2.2262 2.4461 1.9542

JOB |

Energies

Energy Value Units
SCF Done: -541.585290457 Eh
Zero-point correction 0.259439 Eh
Thermal correction to Energy 0.273696 Eh
Thermal correction to Enthalpy 0.274640 Eh
Thermal correction to Gibbs Free Energy 0.217585 Eh
Sum of electronic and zero-point Energies -541.325851 Eh
Sum of electronic and thermal Energies -541.311594 Eh
Sum of electronic and thermal Enthalpies -541.310650 Eh
Sum of electronic and thermal Free Energies -541.367705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5256 0.2112 -1.5923 1.6900

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0288 -67.5126 -78.1825 -1.0500 -2.1473 0.3875

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