GENERAL INFO

Title: 000298260
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187640
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18O6
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: -956.307918848 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0813 3.1933 -0.8068 6.0554

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2189 -122.8226 -107.1524 -2.7306 -1.1019 0.6398

JOB |

Energies

Energy Value Units
SCF Done: -956.307941099 Eh
Zero-point correction 0.297746 Eh
Thermal correction to Energy 0.316263 Eh
Thermal correction to Enthalpy 0.317208 Eh
Thermal correction to Gibbs Free Energy 0.249930 Eh
Sum of electronic and zero-point Energies -956.010195 Eh
Sum of electronic and thermal Energies -955.991678 Eh
Sum of electronic and thermal Enthalpies -955.990733 Eh
Sum of electronic and thermal Free Energies -956.058012 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7303 3.5770 1.2208 6.0548

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7309 -123.4120 -107.3750 1.5764 -1.0566 -2.1289

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