GENERAL INFO

Title: 000225602
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134514
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H26O5
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: -1114.32979329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3252 2.0171 -0.0882 2.0451

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9792 -134.8258 -140.1922 -1.7781 -4.1794 0.1643

JOB |

Energies

Energy Value Units
SCF Done: -1114.32975533 Eh
Zero-point correction 0.412317 Eh
Thermal correction to Energy 0.439272 Eh
Thermal correction to Enthalpy 0.440217 Eh
Thermal correction to Gibbs Free Energy 0.348768 Eh
Sum of electronic and zero-point Energies -1113.917438 Eh
Sum of electronic and thermal Energies -1113.890483 Eh
Sum of electronic and thermal Enthalpies -1113.889539 Eh
Sum of electronic and thermal Free Energies -1113.980987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9159 -0.7131 0.0579 2.0452

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2667 -131.1154 -138.5993 1.9801 2.0090 5.4787

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