GENERAL INFO

Title: 000034726
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27948
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: -542.782410101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6538 -0.0736 0.8197 1.0511

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2523 -83.7781 -74.3222 0.3216 -1.7987 -0.1358

JOB |

Energies

Energy Value Units
SCF Done: -542.782407768 Eh
Zero-point correction 0.283461 Eh
Thermal correction to Energy 0.298138 Eh
Thermal correction to Enthalpy 0.299082 Eh
Thermal correction to Gibbs Free Energy 0.241940 Eh
Sum of electronic and zero-point Energies -542.498947 Eh
Sum of electronic and thermal Energies -542.484270 Eh
Sum of electronic and thermal Enthalpies -542.483326 Eh
Sum of electronic and thermal Free Energies -542.540468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6283 0.0634 -0.8404 1.0513

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3595 -83.7803 -74.2449 -0.1648 2.0094 -0.1015

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