GENERAL INFO

Title: 000253380
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158264
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H26O6
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: -1151.40601745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7590 -0.1553 1.0643 3.9098

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4593 -131.5025 -147.3040 21.4795 -0.7510 8.3687

JOB |

Energies

Energy Value Units
SCF Done: -1151.40598070 Eh
Zero-point correction 0.410114 Eh
Thermal correction to Energy 0.436878 Eh
Thermal correction to Enthalpy 0.437822 Eh
Thermal correction to Gibbs Free Energy 0.349713 Eh
Sum of electronic and zero-point Energies -1150.995867 Eh
Sum of electronic and thermal Energies -1150.969103 Eh
Sum of electronic and thermal Enthalpies -1150.968159 Eh
Sum of electronic and thermal Free Energies -1151.056268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6910 -0.5726 -1.1561 3.9100

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2053 -142.9988 -145.5701 -20.9259 -3.0065 8.7074

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