GENERAL INFO

Title: 000248760
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150346
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16O7
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: -1030.29352202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7545 -1.9403 -2.1108 2.9648

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1986 -103.3194 -120.3972 -5.2338 -2.2851 0.2574

JOB |

Energies

Energy Value Units
SCF Done: -1030.29352161 Eh
Zero-point correction 0.274833 Eh
Thermal correction to Energy 0.296761 Eh
Thermal correction to Enthalpy 0.297705 Eh
Thermal correction to Gibbs Free Energy 0.219571 Eh
Sum of electronic and zero-point Energies -1030.018689 Eh
Sum of electronic and thermal Energies -1029.996761 Eh
Sum of electronic and thermal Enthalpies -1029.995816 Eh
Sum of electronic and thermal Free Energies -1030.073950 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9723 -2.2603 -1.6531 2.9643

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4251 -105.7917 -120.4931 -3.3227 -1.0090 -4.3114

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