GENERAL INFO

Title: 000170295
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102503
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 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: -997.773879667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4527 -2.2522 2.1990 3.4667

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8289 -109.7921 -134.2633 -3.8478 -9.0907 0.5563

JOB |

Energies

Energy Value Units
SCF Done: -997.773969198 Eh
Zero-point correction 0.351943 Eh
Thermal correction to Energy 0.374687 Eh
Thermal correction to Enthalpy 0.375631 Eh
Thermal correction to Gibbs Free Energy 0.296795 Eh
Sum of electronic and zero-point Energies -997.422026 Eh
Sum of electronic and thermal Energies -997.399282 Eh
Sum of electronic and thermal Enthalpies -997.398338 Eh
Sum of electronic and thermal Free Energies -997.477174 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2827 2.5905 -1.9139 3.4669

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8618 -110.6626 -135.0191 2.3451 9.0503 2.1339

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