GENERAL INFO

Title: 000221066
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132922
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14O6
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: -953.967704843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6527 0.4536 -2.4644 3.6491

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8649 -95.6303 -114.4663 -6.7377 3.2501 4.9073

JOB |

Energies

Energy Value Units
SCF Done: -953.967692548 Eh
Zero-point correction 0.249498 Eh
Thermal correction to Energy 0.269085 Eh
Thermal correction to Enthalpy 0.270029 Eh
Thermal correction to Gibbs Free Energy 0.197065 Eh
Sum of electronic and zero-point Energies -953.718194 Eh
Sum of electronic and thermal Energies -953.698608 Eh
Sum of electronic and thermal Enthalpies -953.697663 Eh
Sum of electronic and thermal Free Energies -953.770628 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8042 0.4393 -2.2932 3.6490

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6464 -95.4687 -114.5667 -6.8916 5.7677 4.2968

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