GENERAL INFO

Title: 000029627
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22293
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: -542.777574847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2333 0.7182 -1.1840 2.6278

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0277 -78.4116 -75.0766 0.3629 2.1372 -0.5273

JOB |

Energies

Energy Value Units
SCF Done: -542.777572444 Eh
Zero-point correction 0.284864 Eh
Thermal correction to Energy 0.299003 Eh
Thermal correction to Enthalpy 0.299947 Eh
Thermal correction to Gibbs Free Energy 0.244072 Eh
Sum of electronic and zero-point Energies -542.492709 Eh
Sum of electronic and thermal Energies -542.478569 Eh
Sum of electronic and thermal Enthalpies -542.477625 Eh
Sum of electronic and thermal Free Energies -542.533501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2410 0.7832 -1.1268 2.6278

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1251 -78.3321 -75.0950 0.2556 2.1665 -0.7205

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