GENERAL INFO

Title: 000008872
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8436
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: -541.586488721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1910 -1.9056 0.0415 2.2475

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7669 -78.6275 -74.4096 -8.2507 0.1054 0.0920

JOB |

Energies

Energy Value Units
SCF Done: -541.586490986 Eh
Zero-point correction 0.259759 Eh
Thermal correction to Energy 0.274923 Eh
Thermal correction to Enthalpy 0.275867 Eh
Thermal correction to Gibbs Free Energy 0.215589 Eh
Sum of electronic and zero-point Energies -541.326732 Eh
Sum of electronic and thermal Energies -541.311568 Eh
Sum of electronic and thermal Enthalpies -541.310624 Eh
Sum of electronic and thermal Free Energies -541.370902 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1810 1.9122 0.0047 2.2475

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0368 -78.8440 -74.4077 -8.5271 0.0358 0.0106

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