GENERAL INFO

Title: 000289547
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183399
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H26O7
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: -1226.52577143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8801 0.9189 1.6283 2.0665

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3225 -146.9264 -145.8309 -10.2455 4.1704 -9.1438

JOB |

Energies

Energy Value Units
SCF Done: -1226.52574440 Eh
Zero-point correction 0.415124 Eh
Thermal correction to Energy 0.443137 Eh
Thermal correction to Enthalpy 0.444081 Eh
Thermal correction to Gibbs Free Energy 0.353537 Eh
Sum of electronic and zero-point Energies -1226.110621 Eh
Sum of electronic and thermal Energies -1226.082607 Eh
Sum of electronic and thermal Enthalpies -1226.081663 Eh
Sum of electronic and thermal Free Energies -1226.172208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9895 0.9593 -1.5398 2.0665

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2872 -149.5151 -144.4267 8.2864 5.9460 8.8197

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