GENERAL INFO

Title: 000245456
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152443
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H20O3
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: -656.014368371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4257 1.8461 1.5065 3.4002

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9827 -87.7600 -87.0737 -1.0792 -1.3464 -2.3029

JOB |

Energies

Energy Value Units
SCF Done: -656.014318600 Eh
Zero-point correction 0.295831 Eh
Thermal correction to Energy 0.310244 Eh
Thermal correction to Enthalpy 0.311188 Eh
Thermal correction to Gibbs Free Energy 0.254592 Eh
Sum of electronic and zero-point Energies -655.718488 Eh
Sum of electronic and thermal Energies -655.704074 Eh
Sum of electronic and thermal Enthalpies -655.703130 Eh
Sum of electronic and thermal Free Energies -655.759727 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4471 0.1346 -2.3567 3.4001

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2917 -85.1117 -90.5267 -0.0979 -2.3880 0.3253

Report data Creative Commons License
This HTML file Creative Commons License