GENERAL INFO

Title: 000220076
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128409
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H18O
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: -466.417273131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3427 0.5865 -1.3960 1.5525

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6273 -68.1641 -69.2578 -1.4104 2.0934 3.8714

JOB |

Energies

Energy Value Units
SCF Done: -466.417243250 Eh
Zero-point correction 0.258268 Eh
Thermal correction to Energy 0.269869 Eh
Thermal correction to Enthalpy 0.270813 Eh
Thermal correction to Gibbs Free Energy 0.222691 Eh
Sum of electronic and zero-point Energies -466.158976 Eh
Sum of electronic and thermal Energies -466.147375 Eh
Sum of electronic and thermal Enthalpies -466.146430 Eh
Sum of electronic and thermal Free Energies -466.194552 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2742 0.4754 -1.4524 1.5527

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4090 -67.5682 -70.0104 -1.1066 2.1721 3.7891

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