GENERAL INFO

Title: 000278431
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176994
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H22O4
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: -808.427160659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0381 -0.6804 -1.6254 1.7625

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6526 -103.6038 -106.8929 0.1508 -1.8301 -1.9096

JOB |

Energies

Energy Value Units
SCF Done: -808.427146471 Eh
Zero-point correction 0.327730 Eh
Thermal correction to Energy 0.348581 Eh
Thermal correction to Enthalpy 0.349525 Eh
Thermal correction to Gibbs Free Energy 0.278440 Eh
Sum of electronic and zero-point Energies -808.099417 Eh
Sum of electronic and thermal Energies -808.078565 Eh
Sum of electronic and thermal Enthalpies -808.077621 Eh
Sum of electronic and thermal Free Energies -808.148707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0775 1.7347 0.3069 1.7633

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7382 -108.1363 -102.9289 -2.1312 -1.0734 -0.9943

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