GENERAL INFO

Title: 000035725
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23223
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: -504.511628360 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8714 -0.0598 0.8344 2.0498

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5040 -73.1320 -69.7767 -0.1577 2.5016 -0.2226

JOB |

Energies

Energy Value Units
SCF Done: -504.511690664 Eh
Zero-point correction 0.270148 Eh
Thermal correction to Energy 0.280145 Eh
Thermal correction to Enthalpy 0.281089 Eh
Thermal correction to Gibbs Free Energy 0.235813 Eh
Sum of electronic and zero-point Energies -504.241542 Eh
Sum of electronic and thermal Energies -504.231546 Eh
Sum of electronic and thermal Enthalpies -504.230602 Eh
Sum of electronic and thermal Free Energies -504.275878 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8713 0.1126 -0.8285 2.0496

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4908 -73.1026 -69.8398 0.3342 -2.5191 -0.3807

Report data Creative Commons License
This HTML file Creative Commons License