GENERAL INFO

Title: 000294767
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186006
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H18O6
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: -1032.43581259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8202 -0.4251 1.1298 3.0677

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1171 -118.9476 -123.9195 9.1960 9.1219 3.4308

JOB |

Energies

Energy Value Units
SCF Done: -1032.43581526 Eh
Zero-point correction 0.304036 Eh
Thermal correction to Energy 0.326786 Eh
Thermal correction to Enthalpy 0.327731 Eh
Thermal correction to Gibbs Free Energy 0.249211 Eh
Sum of electronic and zero-point Energies -1032.131779 Eh
Sum of electronic and thermal Energies -1032.109029 Eh
Sum of electronic and thermal Enthalpies -1032.108085 Eh
Sum of electronic and thermal Free Energies -1032.186605 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9453 -0.5193 -0.6809 3.0672

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2836 -111.3572 -126.3942 -17.8753 1.0749 -0.6467

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