GENERAL INFO

Title: 000144899
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79715
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: -466.427957039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3395 1.7656 -1.0878 2.1014

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2538 -75.4236 -64.7627 -3.6002 0.9161 3.4306

JOB |

Energies

Energy Value Units
SCF Done: -466.427960232 Eh
Zero-point correction 0.257988 Eh
Thermal correction to Energy 0.270506 Eh
Thermal correction to Enthalpy 0.271451 Eh
Thermal correction to Gibbs Free Energy 0.219260 Eh
Sum of electronic and zero-point Energies -466.169973 Eh
Sum of electronic and thermal Energies -466.157454 Eh
Sum of electronic and thermal Enthalpies -466.156510 Eh
Sum of electronic and thermal Free Energies -466.208700 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3519 -1.7742 -1.0697 2.1014

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2033 -75.5885 -64.7251 -3.5622 -0.8741 -3.3782

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