GENERAL INFO

Title: 000254447
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157339
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H22O3
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: -733.241618183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7284 1.7412 -1.1693 2.2202

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8342 -96.7517 -99.8650 -8.2101 0.7033 -1.2536

JOB |

Energies

Energy Value Units
SCF Done: -733.241652647 Eh
Zero-point correction 0.323069 Eh
Thermal correction to Energy 0.343266 Eh
Thermal correction to Enthalpy 0.344210 Eh
Thermal correction to Gibbs Free Energy 0.271729 Eh
Sum of electronic and zero-point Energies -732.918583 Eh
Sum of electronic and thermal Energies -732.898386 Eh
Sum of electronic and thermal Enthalpies -732.897442 Eh
Sum of electronic and thermal Free Energies -732.969924 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8454 1.9213 -0.7240 2.2204

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5848 -96.0002 -100.2698 -8.7962 -1.0333 -0.4245

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