GENERAL INFO

Title: 000250398
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157297
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16O10
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: -1255.70935066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7146 -0.8533 -2.6299 3.2534

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.8220 -131.1542 -141.6982 -12.9867 -16.1370 3.3198

JOB |

Energies

Energy Value Units
SCF Done: -1255.70939590 Eh
Zero-point correction 0.291125 Eh
Thermal correction to Energy 0.313128 Eh
Thermal correction to Enthalpy 0.314072 Eh
Thermal correction to Gibbs Free Energy 0.240089 Eh
Sum of electronic and zero-point Energies -1255.418271 Eh
Sum of electronic and thermal Energies -1255.396268 Eh
Sum of electronic and thermal Enthalpies -1255.395323 Eh
Sum of electronic and thermal Free Energies -1255.469307 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3996 -1.8170 2.3077 3.2536

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.0304 -124.9835 -142.4519 13.9590 -11.2052 -2.0512

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