GENERAL INFO

Title: 000251832
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154726
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18O7
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: -1031.44707975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3185 -0.9247 -0.3377 3.4615

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2018 -103.5068 -117.5735 -8.4385 6.3714 2.2500

JOB |

Energies

Energy Value Units
SCF Done: -1031.44701964 Eh
Zero-point correction 0.294668 Eh
Thermal correction to Energy 0.317633 Eh
Thermal correction to Enthalpy 0.318577 Eh
Thermal correction to Gibbs Free Energy 0.238017 Eh
Sum of electronic and zero-point Energies -1031.152352 Eh
Sum of electronic and thermal Energies -1031.129387 Eh
Sum of electronic and thermal Enthalpies -1031.128442 Eh
Sum of electronic and thermal Free Energies -1031.209003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3660 -0.6058 -0.5274 3.4605

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8043 -109.8987 -119.1500 -5.9125 -4.8301 -3.5786

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