GENERAL INFO

Title: 000263732
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167466
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18O8
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: -1106.60669116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0038 -0.0024 -2.8112 2.8113

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5775 -127.8610 -112.7570 -8.4312 0.0258 0.0016

JOB |

Energies

Energy Value Units
SCF Done: -1106.60657364 Eh
Zero-point correction 0.297524 Eh
Thermal correction to Energy 0.322446 Eh
Thermal correction to Enthalpy 0.323390 Eh
Thermal correction to Gibbs Free Energy 0.242947 Eh
Sum of electronic and zero-point Energies -1106.309049 Eh
Sum of electronic and thermal Energies -1106.284128 Eh
Sum of electronic and thermal Enthalpies -1106.283184 Eh
Sum of electronic and thermal Free Energies -1106.363626 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 0.0000 -2.8111 2.8111

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6619 -125.7787 -112.3740 -11.2131 0.0031 -0.0038

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