GENERAL INFO

Title: 000097759
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62469
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: -541.592234865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2607 -0.7630 1.5871 2.1657

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7023 -71.1605 -76.9556 -7.3591 2.8651 1.3958

JOB |

Energies

Energy Value Units
SCF Done: -541.592314713 Eh
Zero-point correction 0.259158 Eh
Thermal correction to Energy 0.274275 Eh
Thermal correction to Enthalpy 0.275219 Eh
Thermal correction to Gibbs Free Energy 0.215771 Eh
Sum of electronic and zero-point Energies -541.333156 Eh
Sum of electronic and thermal Energies -541.318040 Eh
Sum of electronic and thermal Enthalpies -541.317095 Eh
Sum of electronic and thermal Free Energies -541.376544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2388 -0.5882 1.6765 2.1659

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6642 -71.1411 -77.5239 -7.0294 3.9610 0.8032

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