GENERAL INFO

Title: 000093366
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59339
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: -542.745428314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6718 1.0848 -2.0725 2.4338

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1235 -74.0049 -74.5718 1.4985 3.6287 -0.5094

JOB |

Energies

Energy Value Units
SCF Done: -542.745427157 Eh
Zero-point correction 0.280809 Eh
Thermal correction to Energy 0.296959 Eh
Thermal correction to Enthalpy 0.297904 Eh
Thermal correction to Gibbs Free Energy 0.235087 Eh
Sum of electronic and zero-point Energies -542.464618 Eh
Sum of electronic and thermal Energies -542.448468 Eh
Sum of electronic and thermal Enthalpies -542.447524 Eh
Sum of electronic and thermal Free Energies -542.510340 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6532 1.1423 2.0475 2.4339

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1484 -73.9463 -74.4584 -1.4616 3.6368 0.4884

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