GENERAL INFO

Title: 000239286
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154074
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H22O8
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: -1147.03819366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8258 2.3933 1.1632 3.2272

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9902 -126.1933 -138.3035 -0.1257 -2.8434 4.7225

JOB |

Energies

Energy Value Units
SCF Done: -1147.03810123 Eh
Zero-point correction 0.357151 Eh
Thermal correction to Energy 0.379978 Eh
Thermal correction to Enthalpy 0.380922 Eh
Thermal correction to Gibbs Free Energy 0.300290 Eh
Sum of electronic and zero-point Energies -1146.680950 Eh
Sum of electronic and thermal Energies -1146.658123 Eh
Sum of electronic and thermal Enthalpies -1146.657179 Eh
Sum of electronic and thermal Free Energies -1146.737811 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6102 -2.7543 -1.5680 3.2275

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2254 -125.7596 -136.7478 -3.0329 4.7731 4.8686

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