GENERAL INFO

Title: 000079261
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51517
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: -541.591450319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0649 1.2261 1.5782 2.2645

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9363 -76.0461 -79.4555 -0.7434 0.7970 8.7523

JOB |

Energies

Energy Value Units
SCF Done: -541.591456462 Eh
Zero-point correction 0.259030 Eh
Thermal correction to Energy 0.273177 Eh
Thermal correction to Enthalpy 0.274121 Eh
Thermal correction to Gibbs Free Energy 0.217607 Eh
Sum of electronic and zero-point Energies -541.332426 Eh
Sum of electronic and thermal Energies -541.318279 Eh
Sum of electronic and thermal Enthalpies -541.317335 Eh
Sum of electronic and thermal Free Energies -541.373850 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1592 -0.7089 -1.8115 2.2645

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9635 -85.9278 -70.6429 1.4282 0.1916 2.8538

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