GENERAL INFO

Title: 000107320
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85183
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 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: -466.451494094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2474 2.2213 2.3168 3.4435

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5957 -72.0891 -73.0269 -1.2208 -1.0368 -5.0589

JOB |

Energies

Energy Value Units
SCF Done: -466.451488547 Eh
Zero-point correction 0.259618 Eh
Thermal correction to Energy 0.271588 Eh
Thermal correction to Enthalpy 0.272532 Eh
Thermal correction to Gibbs Free Energy 0.221901 Eh
Sum of electronic and zero-point Energies -466.191870 Eh
Sum of electronic and thermal Energies -466.179901 Eh
Sum of electronic and thermal Enthalpies -466.178957 Eh
Sum of electronic and thermal Free Energies -466.229588 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1601 -2.3745 -2.2076 3.4435

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5002 -72.8493 -72.2572 1.0698 0.6140 -5.0777

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