GENERAL INFO

Title: 000222984
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132311
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H24O6
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: -1150.17452899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4371 -1.0904 3.0197 3.2401

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2180 -136.9135 -129.0685 2.6659 -0.1964 3.7465

JOB |

Energies

Energy Value Units
SCF Done: -1150.17449408 Eh
Zero-point correction 0.387293 Eh
Thermal correction to Energy 0.413508 Eh
Thermal correction to Enthalpy 0.414452 Eh
Thermal correction to Gibbs Free Energy 0.327823 Eh
Sum of electronic and zero-point Energies -1149.787201 Eh
Sum of electronic and thermal Energies -1149.760986 Eh
Sum of electronic and thermal Enthalpies -1149.760042 Eh
Sum of electronic and thermal Free Energies -1149.846671 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0211 -2.6324 -1.8894 3.2403

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8077 -126.8959 -139.3131 -0.5259 1.0412 -1.3343

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