GENERAL INFO

Title: 000102425
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82045
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: -466.460382398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1281 -1.1527 -0.8421 1.8195

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9431 -72.3579 -68.5665 -1.7814 1.6282 -1.8896

JOB |

Energies

Energy Value Units
SCF Done: -466.460409809 Eh
Zero-point correction 0.262221 Eh
Thermal correction to Energy 0.272684 Eh
Thermal correction to Enthalpy 0.273629 Eh
Thermal correction to Gibbs Free Energy 0.227198 Eh
Sum of electronic and zero-point Energies -466.198189 Eh
Sum of electronic and thermal Energies -466.187725 Eh
Sum of electronic and thermal Enthalpies -466.186781 Eh
Sum of electronic and thermal Free Energies -466.233212 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1221 -1.1571 0.8442 1.8195

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9326 -72.3338 -68.5993 1.7300 1.6070 1.8824

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