GENERAL INFO

Title: 000081039
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50273
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: -541.620636478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3133 1.4329 -1.0916 1.8284

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1301 -76.2589 -76.4381 1.0099 -0.2665 3.7782

JOB |

Energies

Energy Value Units
SCF Done: -541.620686848 Eh
Zero-point correction 0.263568 Eh
Thermal correction to Energy 0.276799 Eh
Thermal correction to Enthalpy 0.277743 Eh
Thermal correction to Gibbs Free Energy 0.223239 Eh
Sum of electronic and zero-point Energies -541.357119 Eh
Sum of electronic and thermal Energies -541.343888 Eh
Sum of electronic and thermal Enthalpies -541.342944 Eh
Sum of electronic and thermal Free Energies -541.397448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3095 1.2443 1.3033 1.8283

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1329 -75.4363 -77.4697 -0.7242 -0.6508 -3.6761

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