GENERAL INFO

Title: 000239461
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153937
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16O6
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: -993.201801113 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2185 -1.4983 -2.4433 2.8744

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9676 -107.8573 -120.4867 -2.2334 -9.6950 -4.6747

JOB |

Energies

Energy Value Units
SCF Done: -993.201721526 Eh
Zero-point correction 0.277038 Eh
Thermal correction to Energy 0.297675 Eh
Thermal correction to Enthalpy 0.298620 Eh
Thermal correction to Gibbs Free Energy 0.221997 Eh
Sum of electronic and zero-point Energies -992.924684 Eh
Sum of electronic and thermal Energies -992.904046 Eh
Sum of electronic and thermal Enthalpies -992.903102 Eh
Sum of electronic and thermal Free Energies -992.979724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3959 -1.8040 2.2025 2.8744

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5552 -108.4732 -119.3295 4.5130 -9.4995 5.2760

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