GENERAL INFO

Title: 000088651
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56334
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: -541.608093047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0476 1.5617 -0.0715 1.5641

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5426 -80.1648 -72.6526 -5.3567 -0.3803 -0.2320

JOB |

Energies

Energy Value Units
SCF Done: -541.608102345 Eh
Zero-point correction 0.263635 Eh
Thermal correction to Energy 0.276992 Eh
Thermal correction to Enthalpy 0.277937 Eh
Thermal correction to Gibbs Free Energy 0.221613 Eh
Sum of electronic and zero-point Energies -541.344467 Eh
Sum of electronic and thermal Energies -541.331110 Eh
Sum of electronic and thermal Enthalpies -541.330166 Eh
Sum of electronic and thermal Free Energies -541.386489 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0564 -1.5515 -0.1883 1.5639

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6189 -80.0996 -72.6710 -5.4372 0.0562 -0.4361

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