GENERAL INFO

Title: 000097842
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62399
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: -541.594997634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0877 0.5651 1.8407 2.2115

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9168 -76.8364 -73.9069 0.3720 1.9510 -0.8310

JOB |

Energies

Energy Value Units
SCF Done: -541.594978444 Eh
Zero-point correction 0.265626 Eh
Thermal correction to Energy 0.277221 Eh
Thermal correction to Enthalpy 0.278165 Eh
Thermal correction to Gibbs Free Energy 0.229210 Eh
Sum of electronic and zero-point Energies -541.329352 Eh
Sum of electronic and thermal Energies -541.317758 Eh
Sum of electronic and thermal Enthalpies -541.316813 Eh
Sum of electronic and thermal Free Energies -541.365768 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0981 0.5175 1.8486 2.2116

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9277 -76.8292 -73.9898 0.2116 1.8934 -0.9553

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