GENERAL INFO

Title: 000143649
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77799
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 O 2
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: -579.611962477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0641 0.5914 2.3018 2.3774

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3878 -77.3609 -80.5218 0.5743 1.6256 -1.2210

JOB |

Energies

Energy Value Units
SCF Done: -579.611957224 Eh
Zero-point correction 0.268503 Eh
Thermal correction to Energy 0.281589 Eh
Thermal correction to Enthalpy 0.282533 Eh
Thermal correction to Gibbs Free Energy 0.230625 Eh
Sum of electronic and zero-point Energies -579.343454 Eh
Sum of electronic and thermal Energies -579.330368 Eh
Sum of electronic and thermal Enthalpies -579.329424 Eh
Sum of electronic and thermal Free Energies -579.381332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0391 0.5248 2.3185 2.3775

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3532 -77.3080 -80.5147 0.5428 1.6936 -1.1502

Report data Creative Commons License
This HTML file Creative Commons License