GENERAL INFO

Title: 000088240
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56636
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 O 6
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: -994.347560049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0160 -0.1623 -1.6787 1.6866

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1632 -115.3892 -123.2263 0.2938 0.3502 -14.7176

JOB |

Energies

Energy Value Units
SCF Done: -994.347559126 Eh
Zero-point correction 0.295480 Eh
Thermal correction to Energy 0.318196 Eh
Thermal correction to Enthalpy 0.319140 Eh
Thermal correction to Gibbs Free Energy 0.238551 Eh
Sum of electronic and zero-point Energies -994.052079 Eh
Sum of electronic and thermal Energies -994.029363 Eh
Sum of electronic and thermal Enthalpies -994.028419 Eh
Sum of electronic and thermal Free Energies -994.109008 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0192 0.1071 -1.6831 1.6867

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1579 -114.4380 -124.2273 0.0974 -0.1712 14.4040

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