GENERAL INFO

Title: 000247001
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151273
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: -956.297706697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2620 0.9641 -0.4968 3.4375

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7794 -93.5495 -121.0543 6.1092 -1.6820 -3.5330

JOB |

Energies

Energy Value Units
SCF Done: -956.297672451 Eh
Zero-point correction 0.297329 Eh
Thermal correction to Energy 0.316239 Eh
Thermal correction to Enthalpy 0.317183 Eh
Thermal correction to Gibbs Free Energy 0.249235 Eh
Sum of electronic and zero-point Energies -956.000343 Eh
Sum of electronic and thermal Energies -955.981433 Eh
Sum of electronic and thermal Enthalpies -955.980489 Eh
Sum of electronic and thermal Free Energies -956.048438 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3151 -0.2290 -0.8777 3.4370

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7410 -95.7470 -117.8369 0.9832 1.4013 10.1195

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