GENERAL INFO

Title: 000271774
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171809
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H26O4
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: -1039.16196488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7960 -0.1066 -0.7100 1.9342

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1961 -151.8469 -128.2428 -5.2776 2.9234 2.7716

JOB |

Energies

Energy Value Units
SCF Done: -1039.16202836 Eh
Zero-point correction 0.412545 Eh
Thermal correction to Energy 0.435694 Eh
Thermal correction to Enthalpy 0.436638 Eh
Thermal correction to Gibbs Free Energy 0.361978 Eh
Sum of electronic and zero-point Energies -1038.749483 Eh
Sum of electronic and thermal Energies -1038.726335 Eh
Sum of electronic and thermal Enthalpies -1038.725390 Eh
Sum of electronic and thermal Free Energies -1038.800050 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7985 -0.2466 0.6672 1.9340

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9268 -149.7427 -130.3377 4.6168 3.9404 -7.2803

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