GENERAL INFO

Title: 000014425
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9319
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 30 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: -1116.71291491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9535 0.4406 1.4956 4.2498

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.5083 -148.0331 -144.5934 6.5046 0.7115 -3.5959

JOB |

Energies

Energy Value Units
SCF Done: -1116.71292527 Eh
Zero-point correction 0.457470 Eh
Thermal correction to Energy 0.485442 Eh
Thermal correction to Enthalpy 0.486386 Eh
Thermal correction to Gibbs Free Energy 0.394186 Eh
Sum of electronic and zero-point Energies -1116.255455 Eh
Sum of electronic and thermal Energies -1116.227484 Eh
Sum of electronic and thermal Enthalpies -1116.226539 Eh
Sum of electronic and thermal Free Energies -1116.318740 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9478 -0.3710 1.5288 4.2497

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.4404 -147.7064 -144.9473 6.4952 -1.5248 3.7548

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