GENERAL INFO

Title: 000184602
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112574
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 26 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: -1114.29894631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9423 0.2546 1.8265 2.6783

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5944 -140.1346 -129.1428 15.6329 7.9428 4.2728

JOB |

Energies

Energy Value Units
SCF Done: -1114.29893897 Eh
Zero-point correction 0.413772 Eh
Thermal correction to Energy 0.438735 Eh
Thermal correction to Enthalpy 0.439680 Eh
Thermal correction to Gibbs Free Energy 0.356536 Eh
Sum of electronic and zero-point Energies -1113.885167 Eh
Sum of electronic and thermal Energies -1113.860204 Eh
Sum of electronic and thermal Enthalpies -1113.859259 Eh
Sum of electronic and thermal Free Energies -1113.942403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8839 -0.3157 1.8772 2.6781

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6628 -139.7671 -129.0425 15.8999 -7.1136 -5.2571

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