GENERAL INFO

Title: 000101695
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82509
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -504.475697377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3860 0.1440 1.2740 3.6206

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2888 -71.7844 -74.5772 -2.3804 6.8204 1.6367

JOB |

Energies

Energy Value Units
SCF Done: -504.475685460 Eh
Zero-point correction 0.261900 Eh
Thermal correction to Energy 0.275154 Eh
Thermal correction to Enthalpy 0.276098 Eh
Thermal correction to Gibbs Free Energy 0.223228 Eh
Sum of electronic and zero-point Energies -504.213786 Eh
Sum of electronic and thermal Energies -504.200531 Eh
Sum of electronic and thermal Enthalpies -504.199587 Eh
Sum of electronic and thermal Free Energies -504.252457 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3462 -0.3549 1.3360 3.6205

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5681 -71.7014 -74.6312 -1.0399 -7.1321 -1.1457

Report data Creative Commons License
This HTML file Creative Commons License