GENERAL INFO

Title: 000094090
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61997
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: -542.791093550 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1424 -0.2085 0.0281 0.2540

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1693 -77.8605 -77.4164 0.5075 0.3747 2.0125

JOB |

Energies

Energy Value Units
SCF Done: -542.791092162 Eh
Zero-point correction 0.284138 Eh
Thermal correction to Energy 0.298189 Eh
Thermal correction to Enthalpy 0.299133 Eh
Thermal correction to Gibbs Free Energy 0.244946 Eh
Sum of electronic and zero-point Energies -542.506955 Eh
Sum of electronic and thermal Energies -542.492903 Eh
Sum of electronic and thermal Enthalpies -542.491959 Eh
Sum of electronic and thermal Free Energies -542.546147 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1412 -0.2089 0.0297 0.2539

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1782 -77.8270 -77.4412 0.5903 0.3189 2.0140

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