GENERAL INFO

Title: 000016588
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12315
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 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: -542.798473968 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2998 -1.5203 0.1026 1.5530

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0970 -81.8099 -74.2622 -4.1992 0.1627 0.4515

JOB |

Energies

Energy Value Units
SCF Done: -542.798434466 Eh
Zero-point correction 0.282267 Eh
Thermal correction to Energy 0.298177 Eh
Thermal correction to Enthalpy 0.299121 Eh
Thermal correction to Gibbs Free Energy 0.235964 Eh
Sum of electronic and zero-point Energies -542.516167 Eh
Sum of electronic and thermal Energies -542.500257 Eh
Sum of electronic and thermal Enthalpies -542.499313 Eh
Sum of electronic and thermal Free Energies -542.562470 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3109 -1.5195 0.0858 1.5534

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0088 -81.8376 -74.2738 4.1562 -0.3410 0.5536

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