GENERAL INFO

Title: 000278521
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176907
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: -733.288016717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5464 -1.5682 -1.7140 2.3866

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1669 -106.6185 -97.7523 2.8558 -1.6084 -2.1231

JOB |

Energies

Energy Value Units
SCF Done: -733.288010431 Eh
Zero-point correction 0.322734 Eh
Thermal correction to Energy 0.343034 Eh
Thermal correction to Enthalpy 0.343978 Eh
Thermal correction to Gibbs Free Energy 0.270404 Eh
Sum of electronic and zero-point Energies -732.965276 Eh
Sum of electronic and thermal Energies -732.944977 Eh
Sum of electronic and thermal Enthalpies -732.944032 Eh
Sum of electronic and thermal Free Energies -733.017607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6468 -1.8041 -1.4224 2.3867

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9109 -98.1755 -106.3023 0.1674 -2.6262 -2.6244

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