GENERAL INFO

Title: 000061123
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45081
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: -466.442231781 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2609 -0.6017 -0.8717 1.6467

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0201 -69.7487 -68.3814 -3.2720 0.3654 -2.8056

JOB |

Energies

Energy Value Units
SCF Done: -466.442242525 Eh
Zero-point correction 0.259107 Eh
Thermal correction to Energy 0.270437 Eh
Thermal correction to Enthalpy 0.271381 Eh
Thermal correction to Gibbs Free Energy 0.223895 Eh
Sum of electronic and zero-point Energies -466.183136 Eh
Sum of electronic and thermal Energies -466.171806 Eh
Sum of electronic and thermal Enthalpies -466.170862 Eh
Sum of electronic and thermal Free Energies -466.218348 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2234 0.6927 -0.8581 1.6471

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6177 -70.2068 -68.2890 -3.1569 -0.5878 2.7260

Report data Creative Commons License
This HTML file Creative Commons License