GENERAL INFO

Title: 000016872
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12116
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: -542.804760165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1767 -1.5219 0.5858 2.0110

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0690 -79.4763 -75.3241 -7.3133 2.9834 2.8605

JOB |

Energies

Energy Value Units
SCF Done: -542.804768358 Eh
Zero-point correction 0.282584 Eh
Thermal correction to Energy 0.298520 Eh
Thermal correction to Enthalpy 0.299464 Eh
Thermal correction to Gibbs Free Energy 0.236123 Eh
Sum of electronic and zero-point Energies -542.522184 Eh
Sum of electronic and thermal Energies -542.506248 Eh
Sum of electronic and thermal Enthalpies -542.505304 Eh
Sum of electronic and thermal Free Energies -542.568646 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1684 1.5433 0.5451 2.0110

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1293 -79.7940 -75.1569 -7.4594 -2.8391 -2.7449

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