GENERAL INFO

Title: 000025612
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17473
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 O 1
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: -467.607709446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3049 -0.1692 -1.1276 1.7328

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8301 -70.8196 -67.2439 2.0360 8.9153 2.6787

JOB |

Energies

Energy Value Units
SCF Done: -467.607703353 Eh
Zero-point correction 0.278351 Eh
Thermal correction to Energy 0.293058 Eh
Thermal correction to Enthalpy 0.294002 Eh
Thermal correction to Gibbs Free Energy 0.234661 Eh
Sum of electronic and zero-point Energies -467.329352 Eh
Sum of electronic and thermal Energies -467.314645 Eh
Sum of electronic and thermal Enthalpies -467.313701 Eh
Sum of electronic and thermal Free Energies -467.373042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3006 0.3050 1.1034 1.7327

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4428 -70.1280 -68.0424 -3.0906 -8.5922 3.0054

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