GENERAL INFO

Title: 000262811
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168147
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H18O3
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: -654.779011165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5373 -1.9416 -0.2779 2.0337

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2216 -85.0144 -90.6498 6.3142 15.3571 -2.7077

JOB |

Energies

Energy Value Units
SCF Done: -654.779023492 Eh
Zero-point correction 0.267587 Eh
Thermal correction to Energy 0.285126 Eh
Thermal correction to Enthalpy 0.286070 Eh
Thermal correction to Gibbs Free Energy 0.218946 Eh
Sum of electronic and zero-point Energies -654.511437 Eh
Sum of electronic and thermal Energies -654.493897 Eh
Sum of electronic and thermal Enthalpies -654.492953 Eh
Sum of electronic and thermal Free Energies -654.560077 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4930 1.8164 -0.7688 2.0331

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2319 -84.1775 -91.4822 2.0485 -16.4739 1.3029

Report data Creative Commons License
This HTML file Creative Commons License