GENERAL INFO

Title: 000013164
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10237
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: -541.579076941 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6048 1.4707 -0.2089 1.6038

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7181 -78.8708 -74.9582 -2.7952 0.5858 0.4867

JOB |

Energies

Energy Value Units
SCF Done: -541.579007305 Eh
Zero-point correction 0.258857 Eh
Thermal correction to Energy 0.273301 Eh
Thermal correction to Enthalpy 0.274245 Eh
Thermal correction to Gibbs Free Energy 0.215559 Eh
Sum of electronic and zero-point Energies -541.320151 Eh
Sum of electronic and thermal Energies -541.305706 Eh
Sum of electronic and thermal Enthalpies -541.304762 Eh
Sum of electronic and thermal Free Energies -541.363448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6090 -1.4838 0.0023 1.6039

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9263 -78.8583 -74.9030 -3.1032 -0.1506 0.0229

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