GENERAL INFO

Title: 000249923
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152962
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16O6
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: -955.125420025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2225 1.8646 1.1764 3.1305

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4665 -97.2609 -115.5640 -0.7679 5.4363 1.8297

JOB |

Energies

Energy Value Units
SCF Done: -955.125422275 Eh
Zero-point correction 0.272299 Eh
Thermal correction to Energy 0.292536 Eh
Thermal correction to Enthalpy 0.293480 Eh
Thermal correction to Gibbs Free Energy 0.218704 Eh
Sum of electronic and zero-point Energies -954.853124 Eh
Sum of electronic and thermal Energies -954.832886 Eh
Sum of electronic and thermal Enthalpies -954.831942 Eh
Sum of electronic and thermal Free Energies -954.906719 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3294 1.7561 1.1357 3.1305

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9971 -97.3981 -116.2425 -0.1998 4.7977 0.9752

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