GENERAL INFO

Title: 000008175
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5486
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: -467.631881227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2483 -2.7507 0.0182 3.0208

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5058 -73.4249 -68.8474 -15.8522 0.1206 0.0658

JOB |

Energies

Energy Value Units
SCF Done: -467.631881285 Eh
Zero-point correction 0.277926 Eh
Thermal correction to Energy 0.292558 Eh
Thermal correction to Enthalpy 0.293502 Eh
Thermal correction to Gibbs Free Energy 0.234485 Eh
Sum of electronic and zero-point Energies -467.353955 Eh
Sum of electronic and thermal Energies -467.339324 Eh
Sum of electronic and thermal Enthalpies -467.338379 Eh
Sum of electronic and thermal Free Energies -467.397396 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2403 -2.7544 -0.0008 3.0208

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7054 -73.5878 -68.8467 -16.2191 -0.0048 -0.0005

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