GENERAL INFO

Title: 000243715
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147488
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: -808.448539634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1678 -0.5404 0.9493 1.1052

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6860 -103.8261 -107.1173 4.0578 3.2693 2.5496

JOB |

Energies

Energy Value Units
SCF Done: -808.448525206 Eh
Zero-point correction 0.334619 Eh
Thermal correction to Energy 0.352256 Eh
Thermal correction to Enthalpy 0.353200 Eh
Thermal correction to Gibbs Free Energy 0.286926 Eh
Sum of electronic and zero-point Energies -808.113906 Eh
Sum of electronic and thermal Energies -808.096269 Eh
Sum of electronic and thermal Enthalpies -808.095325 Eh
Sum of electronic and thermal Free Energies -808.161599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1715 0.5145 -0.9629 1.1051

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4527 -103.9838 -107.3152 -3.6895 -2.9952 2.4758

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