GENERAL INFO

Title: 000175753
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106991
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 O 3
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: -654.733384174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8831 -0.0976 -0.3612 3.9011

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0802 -87.2823 -86.2236 0.3244 0.2068 0.1551

JOB |

Energies

Energy Value Units
SCF Done: -654.733402779 Eh
Zero-point correction 0.273190 Eh
Thermal correction to Energy 0.286903 Eh
Thermal correction to Enthalpy 0.287847 Eh
Thermal correction to Gibbs Free Energy 0.233940 Eh
Sum of electronic and zero-point Energies -654.460213 Eh
Sum of electronic and thermal Energies -654.446500 Eh
Sum of electronic and thermal Enthalpies -654.445556 Eh
Sum of electronic and thermal Free Energies -654.499462 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8854 -0.0678 0.3425 3.9011

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6046 -87.2910 -86.2442 -0.0878 0.0395 -0.1412

Report data Creative Commons License
This HTML file Creative Commons License