GENERAL INFO

Title: 000229657
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141424
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H20O2
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: -580.872612124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2216 0.9408 -1.3108 2.0238

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4070 -81.3578 -82.8937 -4.2275 6.2549 2.4919

JOB |

Energies

Energy Value Units
SCF Done: -580.872621388 Eh
Zero-point correction 0.289078 Eh
Thermal correction to Energy 0.303411 Eh
Thermal correction to Enthalpy 0.304355 Eh
Thermal correction to Gibbs Free Energy 0.248555 Eh
Sum of electronic and zero-point Energies -580.583543 Eh
Sum of electronic and thermal Energies -580.569210 Eh
Sum of electronic and thermal Enthalpies -580.568266 Eh
Sum of electronic and thermal Free Energies -580.624066 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1167 1.0909 -1.2879 2.0238

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6148 -82.2206 -83.0001 -4.1046 5.9019 3.1313

Report data Creative Commons License
This HTML file Creative Commons License