GENERAL INFO

Title: 000006546
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3562
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: -541.523813026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1275 -0.9943 1.4089 1.7291

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8812 -71.9874 -71.9048 -1.8268 -5.8353 -0.0200

JOB |

Energies

Energy Value Units
SCF Done: -541.523801857 Eh
Zero-point correction 0.256360 Eh
Thermal correction to Energy 0.272458 Eh
Thermal correction to Enthalpy 0.273402 Eh
Thermal correction to Gibbs Free Energy 0.212852 Eh
Sum of electronic and zero-point Energies -541.267442 Eh
Sum of electronic and thermal Energies -541.251344 Eh
Sum of electronic and thermal Enthalpies -541.250400 Eh
Sum of electronic and thermal Free Energies -541.310950 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1185 0.9274 1.4546 1.7292

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4626 -72.0411 -72.2275 -2.4454 5.9109 0.3727

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