GENERAL INFO

Title: 000244625
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149090
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H34O6
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: -1194.23396705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1044 -1.4768 -0.8445 4.4430

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8081 -141.1842 -156.0361 -0.2672 -3.3469 -0.4143

JOB |

Energies

Energy Value Units
SCF Done: -1194.23390201 Eh
Zero-point correction 0.506116 Eh
Thermal correction to Energy 0.535883 Eh
Thermal correction to Enthalpy 0.536827 Eh
Thermal correction to Gibbs Free Energy 0.438995 Eh
Sum of electronic and zero-point Energies -1193.727786 Eh
Sum of electronic and thermal Energies -1193.698019 Eh
Sum of electronic and thermal Enthalpies -1193.697075 Eh
Sum of electronic and thermal Free Energies -1193.794907 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9382 1.7640 1.0576 4.4429

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9962 -141.7321 -155.9860 -0.3807 3.1098 1.2964

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