GENERAL INFO

Title: 000146663
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78521
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -1146.58360399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4097 -2.0895 -0.8932 4.0976

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1822 -135.2654 -137.1170 -9.3222 4.0496 -4.4754

JOB |

Energies

Energy Value Units
SCF Done: -1146.58358471 Eh
Zero-point correction 0.325314 Eh
Thermal correction to Energy 0.347173 Eh
Thermal correction to Enthalpy 0.348117 Eh
Thermal correction to Gibbs Free Energy 0.273886 Eh
Sum of electronic and zero-point Energies -1146.258270 Eh
Sum of electronic and thermal Energies -1146.236412 Eh
Sum of electronic and thermal Enthalpies -1146.235468 Eh
Sum of electronic and thermal Free Energies -1146.309699 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4271 -2.0655 -0.8819 4.0975

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2324 -133.9377 -137.4606 -9.9544 4.8513 -4.7914

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