GENERAL INFO

Title: 000098131
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62124
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: -541.619395516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6555 0.6421 1.2509 1.5513

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9373 -70.5889 -79.4139 0.8264 -3.0623 -2.4470

JOB |

Energies

Energy Value Units
SCF Done: -541.619433874 Eh
Zero-point correction 0.264092 Eh
Thermal correction to Energy 0.277126 Eh
Thermal correction to Enthalpy 0.278071 Eh
Thermal correction to Gibbs Free Energy 0.223983 Eh
Sum of electronic and zero-point Energies -541.355342 Eh
Sum of electronic and thermal Energies -541.342307 Eh
Sum of electronic and thermal Enthalpies -541.341363 Eh
Sum of electronic and thermal Free Energies -541.395451 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6242 0.6204 -1.2776 1.5513

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8798 -70.4503 -79.6891 -0.8788 -2.8949 2.2950

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