GENERAL INFO

Title: 000016666
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12257
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: -467.649502419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9128 -1.4607 0.8638 1.9269

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3907 -76.8907 -67.3979 -1.5855 0.6750 2.8766

JOB |

Energies

Energy Value Units
SCF Done: -467.649506093 Eh
Zero-point correction 0.281039 Eh
Thermal correction to Energy 0.293881 Eh
Thermal correction to Enthalpy 0.294825 Eh
Thermal correction to Gibbs Free Energy 0.243163 Eh
Sum of electronic and zero-point Energies -467.368468 Eh
Sum of electronic and thermal Energies -467.355625 Eh
Sum of electronic and thermal Enthalpies -467.354681 Eh
Sum of electronic and thermal Free Energies -467.406343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9183 -1.4183 -0.9263 1.9269

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3764 -76.6236 -67.6945 1.5673 0.6737 -3.3457

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