GENERAL INFO

Title: 000282177
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191466
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H18O2
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: -579.562266614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0494 -0.2869 -0.7164 1.3026

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1189 -78.9271 -80.1741 0.9975 4.2910 -3.5116

JOB |

Energies

Energy Value Units
SCF Done: -579.562229956 Eh
Zero-point correction 0.267612 Eh
Thermal correction to Energy 0.282089 Eh
Thermal correction to Enthalpy 0.283033 Eh
Thermal correction to Gibbs Free Energy 0.224210 Eh
Sum of electronic and zero-point Energies -579.294618 Eh
Sum of electronic and thermal Energies -579.280141 Eh
Sum of electronic and thermal Enthalpies -579.279197 Eh
Sum of electronic and thermal Free Energies -579.338020 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0465 -0.2809 0.7230 1.3026

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4281 -78.6220 -80.4883 -0.7665 4.2795 3.3650

Report data Creative Commons License
This HTML file Creative Commons License