GENERAL INFO

Title: 000184289
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112777
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 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: -1075.05454278 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6498 0.6207 1.0605 4.8094

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1579 -139.3956 -127.8492 1.6905 3.5402 5.0567

JOB |

Energies

Energy Value Units
SCF Done: -1075.05452726 Eh
Zero-point correction 0.388118 Eh
Thermal correction to Energy 0.410890 Eh
Thermal correction to Enthalpy 0.411834 Eh
Thermal correction to Gibbs Free Energy 0.334931 Eh
Sum of electronic and zero-point Energies -1074.666410 Eh
Sum of electronic and thermal Energies -1074.643637 Eh
Sum of electronic and thermal Enthalpies -1074.642693 Eh
Sum of electronic and thermal Free Energies -1074.719596 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6321 0.5607 -1.1661 4.8094

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2376 -137.9956 -129.2882 -2.2553 3.0508 -6.2444

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