GENERAL INFO

Title: 000236550
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136327
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18O5
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: -843.142403028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6091 -6.1535 2.0564 6.9930

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4348 -118.7964 -103.5334 -4.5451 -0.8547 0.3210

JOB |

Energies

Energy Value Units
SCF Done: -843.142212354 Eh
Zero-point correction 0.283629 Eh
Thermal correction to Energy 0.301857 Eh
Thermal correction to Enthalpy 0.302801 Eh
Thermal correction to Gibbs Free Energy 0.235939 Eh
Sum of electronic and zero-point Energies -842.858584 Eh
Sum of electronic and thermal Energies -842.840355 Eh
Sum of electronic and thermal Enthalpies -842.839411 Eh
Sum of electronic and thermal Free Energies -842.906274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1112 -6.4326 -1.7504 6.9928

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9031 -121.3842 -103.3890 2.7625 -0.6063 0.5125

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