GENERAL INFO

Title: 000195586
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118552
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 O 4
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: -652.576906433 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0661 -0.5936 0.2740 3.1351

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2155 -70.6463 -85.3333 0.9299 -1.9430 3.7593

JOB |

Energies

Energy Value Units
SCF Done: -652.576881528 Eh
Zero-point correction 0.241483 Eh
Thermal correction to Energy 0.256194 Eh
Thermal correction to Enthalpy 0.257138 Eh
Thermal correction to Gibbs Free Energy 0.199491 Eh
Sum of electronic and zero-point Energies -652.335398 Eh
Sum of electronic and thermal Energies -652.320688 Eh
Sum of electronic and thermal Enthalpies -652.319744 Eh
Sum of electronic and thermal Free Energies -652.377390 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0678 0.5346 -0.3683 3.1357

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4664 -72.9821 -83.4668 1.3244 1.8944 -6.6017

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