GENERAL INFO

Title: 000228242
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142510
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H22O2
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: -658.175257494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0464 -0.6198 -1.3024 1.4431

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4991 -88.1807 -97.4427 -1.0915 -0.3102 -1.8028

JOB |

Energies

Energy Value Units
SCF Done: -658.175206732 Eh
Zero-point correction 0.327722 Eh
Thermal correction to Energy 0.342210 Eh
Thermal correction to Enthalpy 0.343154 Eh
Thermal correction to Gibbs Free Energy 0.285483 Eh
Sum of electronic and zero-point Energies -657.847484 Eh
Sum of electronic and thermal Energies -657.832997 Eh
Sum of electronic and thermal Enthalpies -657.832053 Eh
Sum of electronic and thermal Free Energies -657.889723 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0374 -0.5559 -1.3312 1.4431

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5630 -87.9534 -97.6020 -0.9821 -0.3674 -1.3297

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