GENERAL INFO

Title: 000177742
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104992
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: -541.617751457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2958 0.7585 -1.1181 1.8720

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7143 -72.9094 -75.0471 -1.6014 5.7676 3.9544

JOB |

Energies

Energy Value Units
SCF Done: -541.617694118 Eh
Zero-point correction 0.263607 Eh
Thermal correction to Energy 0.276517 Eh
Thermal correction to Enthalpy 0.277461 Eh
Thermal correction to Gibbs Free Energy 0.224965 Eh
Sum of electronic and zero-point Energies -541.354087 Eh
Sum of electronic and thermal Energies -541.341177 Eh
Sum of electronic and thermal Enthalpies -541.340233 Eh
Sum of electronic and thermal Free Energies -541.392729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2836 0.6773 -1.1824 1.8720

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7768 -72.2127 -75.7612 -1.2231 5.8066 3.8377

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