GENERAL INFO

Title: 000112656
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87969
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: -541.605030016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3589 2.1990 -0.1814 5.7954

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2829 -75.7767 -72.3324 -8.9322 1.0574 -0.1715

JOB |

Energies

Energy Value Units
SCF Done: -541.605028883 Eh
Zero-point correction 0.262787 Eh
Thermal correction to Energy 0.276476 Eh
Thermal correction to Enthalpy 0.277421 Eh
Thermal correction to Gibbs Free Energy 0.220899 Eh
Sum of electronic and zero-point Energies -541.342242 Eh
Sum of electronic and thermal Energies -541.328553 Eh
Sum of electronic and thermal Enthalpies -541.327608 Eh
Sum of electronic and thermal Free Energies -541.384130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3337 -2.2644 0.1044 5.7954

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5568 -76.0661 -72.3269 9.7380 -0.5905 -0.3195

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