GENERAL INFO

Title: 000153003
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98456
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 34 O 5
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: -1081.02015240 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9468 0.0224 0.7379 4.0152

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9628 -134.3393 -146.5528 -1.1491 -0.5334 -3.4759

JOB |

Energies

Energy Value Units
SCF Done: -1081.02019663 Eh
Zero-point correction 0.495797 Eh
Thermal correction to Energy 0.524637 Eh
Thermal correction to Enthalpy 0.525582 Eh
Thermal correction to Gibbs Free Energy 0.431423 Eh
Sum of electronic and zero-point Energies -1080.524400 Eh
Sum of electronic and thermal Energies -1080.495559 Eh
Sum of electronic and thermal Enthalpies -1080.494615 Eh
Sum of electronic and thermal Free Energies -1080.588774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9784 -0.5337 0.0905 4.0151

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4007 -134.2548 -147.1265 3.4661 0.5210 -0.8675

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