GENERAL INFO

Title: 000141331
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73438
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 20 O 2
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: -580.837768439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3424 -1.2155 1.7754 2.5361

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2054 -75.9365 -81.1139 0.2390 1.2442 2.9955

JOB |

Energies

Energy Value Units
SCF Done: -580.837767101 Eh
Zero-point correction 0.294519 Eh
Thermal correction to Energy 0.307241 Eh
Thermal correction to Enthalpy 0.308185 Eh
Thermal correction to Gibbs Free Energy 0.256338 Eh
Sum of electronic and zero-point Energies -580.543249 Eh
Sum of electronic and thermal Energies -580.530526 Eh
Sum of electronic and thermal Enthalpies -580.529582 Eh
Sum of electronic and thermal Free Energies -580.581429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3276 -1.1860 -1.8062 2.5361

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2101 -75.8650 -81.2194 -0.2682 1.3592 -2.9214

Report data Creative Commons License
This HTML file Creative Commons License