GENERAL INFO

Title: 000145369
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79388
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: -504.478738516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9652 0.1442 -1.5602 1.8402

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4773 -70.7072 -74.2230 0.0243 4.2325 3.6597

JOB |

Energies

Energy Value Units
SCF Done: -504.478682750 Eh
Zero-point correction 0.266507 Eh
Thermal correction to Energy 0.278171 Eh
Thermal correction to Enthalpy 0.279115 Eh
Thermal correction to Gibbs Free Energy 0.229569 Eh
Sum of electronic and zero-point Energies -504.212175 Eh
Sum of electronic and thermal Energies -504.200512 Eh
Sum of electronic and thermal Enthalpies -504.199567 Eh
Sum of electronic and thermal Free Energies -504.249114 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9716 0.0274 1.5626 1.8403

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4657 -70.3358 -74.7044 -0.4084 4.3472 -3.3128

Report data Creative Commons License
This HTML file Creative Commons License