GENERAL INFO

Title: 000221552
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132756
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: -466.353285867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2825 1.5891 -0.6441 2.8548

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8653 -66.7588 -69.8514 2.8774 -1.5534 1.9230

JOB |

Energies

Energy Value Units
SCF Done: -466.353296639 Eh
Zero-point correction 0.253751 Eh
Thermal correction to Energy 0.268361 Eh
Thermal correction to Enthalpy 0.269305 Eh
Thermal correction to Gibbs Free Energy 0.211006 Eh
Sum of electronic and zero-point Energies -466.099546 Eh
Sum of electronic and thermal Energies -466.084935 Eh
Sum of electronic and thermal Enthalpies -466.083991 Eh
Sum of electronic and thermal Free Energies -466.142291 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2648 -1.6008 0.6766 2.8548

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3515 -67.0057 -69.9298 -3.3178 1.6984 1.9600

Report data Creative Commons License
This HTML file Creative Commons License