GENERAL INFO

Title: 000267156
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165374
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H24O5
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: -1113.10045149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9392 1.1298 -0.5223 1.5593

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3085 -129.3571 -137.8637 -1.2834 -1.5177 6.1210

JOB |

Energies

Energy Value Units
SCF Done: -1113.10044683 Eh
Zero-point correction 0.390986 Eh
Thermal correction to Energy 0.416594 Eh
Thermal correction to Enthalpy 0.417538 Eh
Thermal correction to Gibbs Free Energy 0.329656 Eh
Sum of electronic and zero-point Energies -1112.709461 Eh
Sum of electronic and thermal Energies -1112.683853 Eh
Sum of electronic and thermal Enthalpies -1112.682909 Eh
Sum of electronic and thermal Free Energies -1112.770791 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4870 0.3115 -0.3502 1.5591

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6427 -129.5285 -135.4464 -1.7883 3.1947 6.7467

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