GENERAL INFO

Title: 000222970
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132239
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: -953.957398255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2054 -0.2792 -2.5309 3.3686

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3106 -107.8451 -112.2407 -8.2025 5.9630 -1.1712

JOB |

Energies

Energy Value Units
SCF Done: -953.957367036 Eh
Zero-point correction 0.250641 Eh
Thermal correction to Energy 0.269428 Eh
Thermal correction to Enthalpy 0.270372 Eh
Thermal correction to Gibbs Free Energy 0.201462 Eh
Sum of electronic and zero-point Energies -953.706726 Eh
Sum of electronic and thermal Energies -953.687939 Eh
Sum of electronic and thermal Enthalpies -953.686995 Eh
Sum of electronic and thermal Free Energies -953.755905 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3199 -0.3783 2.4130 3.3687

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1445 -107.6190 -112.2526 9.3087 -4.7073 -0.3736

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