GENERAL INFO

Title: 000267182
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165333
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18O5
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: -881.165262861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7169 3.1985 1.0616 3.4455

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0584 -106.2391 -108.7631 -14.4490 -3.1075 -6.6189

JOB |

Energies

Energy Value Units
SCF Done: -881.165212536 Eh
Zero-point correction 0.289037 Eh
Thermal correction to Energy 0.309168 Eh
Thermal correction to Enthalpy 0.310112 Eh
Thermal correction to Gibbs Free Energy 0.238322 Eh
Sum of electronic and zero-point Energies -880.876175 Eh
Sum of electronic and thermal Energies -880.856045 Eh
Sum of electronic and thermal Enthalpies -880.855100 Eh
Sum of electronic and thermal Free Energies -880.926890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8629 -3.2463 -0.7674 3.4456

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4022 -106.2322 -107.5417 15.4694 2.2651 -6.5255

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