GENERAL INFO

Title: 000233170
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135584
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H20O4
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: -883.339705155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2778 1.5000 -0.1470 1.5326

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2080 -114.2293 -113.3632 -3.7930 4.2321 -0.2541

JOB |

Energies

Energy Value Units
SCF Done: -883.339645892 Eh
Zero-point correction 0.319917 Eh
Thermal correction to Energy 0.339119 Eh
Thermal correction to Enthalpy 0.340063 Eh
Thermal correction to Gibbs Free Energy 0.268629 Eh
Sum of electronic and zero-point Energies -883.019729 Eh
Sum of electronic and thermal Energies -883.000527 Eh
Sum of electronic and thermal Enthalpies -882.999583 Eh
Sum of electronic and thermal Free Energies -883.071017 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2705 1.4600 0.3797 1.5326

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3709 -113.7490 -113.6323 -4.7378 2.7192 -0.4298

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