GENERAL INFO

Title: 000227862
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142843
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H22O2
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: -582.055106492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7810 0.0025 1.7721 1.9366

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8021 -81.1390 -88.1438 -0.0483 -2.5369 -0.0011

JOB |

Energies

Energy Value Units
SCF Done: -582.055095040 Eh
Zero-point correction 0.310179 Eh
Thermal correction to Energy 0.326531 Eh
Thermal correction to Enthalpy 0.327475 Eh
Thermal correction to Gibbs Free Energy 0.265316 Eh
Sum of electronic and zero-point Energies -581.744916 Eh
Sum of electronic and thermal Energies -581.728564 Eh
Sum of electronic and thermal Enthalpies -581.727620 Eh
Sum of electronic and thermal Free Energies -581.789780 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7503 0.0024 -1.7853 1.9365

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7701 -81.1392 -88.2252 0.0103 -2.3318 0.0038

Report data Creative Commons License
This HTML file Creative Commons License