GENERAL INFO

Title: 000247608
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149878
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H20O6
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: -1147.86257830 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2318 -0.2267 -1.3833 2.6354

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5346 -149.7385 -134.3634 -13.1453 -7.3319 -2.3851

JOB |

Energies

Energy Value Units
SCF Done: -1147.86254608 Eh
Zero-point correction 0.345534 Eh
Thermal correction to Energy 0.369695 Eh
Thermal correction to Enthalpy 0.370640 Eh
Thermal correction to Gibbs Free Energy 0.285376 Eh
Sum of electronic and zero-point Energies -1147.517012 Eh
Sum of electronic and thermal Energies -1147.492851 Eh
Sum of electronic and thermal Enthalpies -1147.491906 Eh
Sum of electronic and thermal Free Energies -1147.577170 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3032 -0.1739 1.2689 2.6354

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5673 -148.5819 -133.4492 13.9340 -6.5005 0.7721

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