GENERAL INFO

Title: 000100845
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81199
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 20 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: -505.666620942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9038 1.3596 0.7932 3.3030

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0266 -72.1253 -75.2259 -5.3520 -7.2155 -0.1511

JOB |

Energies

Energy Value Units
SCF Done: -505.666610210 Eh
Zero-point correction 0.281615 Eh
Thermal correction to Energy 0.297239 Eh
Thermal correction to Enthalpy 0.298183 Eh
Thermal correction to Gibbs Free Energy 0.236265 Eh
Sum of electronic and zero-point Energies -505.384995 Eh
Sum of electronic and thermal Energies -505.369371 Eh
Sum of electronic and thermal Enthalpies -505.368427 Eh
Sum of electronic and thermal Free Energies -505.430346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9037 -1.3409 0.8255 3.3032

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0664 -71.9909 -75.4323 -5.2173 7.4463 0.1677

Report data Creative Commons License
This HTML file Creative Commons License