GENERAL INFO

Title: 000018405
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13542
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 O 4
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: -922.643119118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0246 -0.0051 0.0017 3.0246

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9700 -126.1355 -120.1759 0.0370 0.0168 -0.0714

JOB |

Energies

Energy Value Units
SCF Done: -922.643120826 Eh
Zero-point correction 0.348542 Eh
Thermal correction to Energy 0.370357 Eh
Thermal correction to Enthalpy 0.371301 Eh
Thermal correction to Gibbs Free Energy 0.294084 Eh
Sum of electronic and zero-point Energies -922.294579 Eh
Sum of electronic and thermal Energies -922.272764 Eh
Sum of electronic and thermal Enthalpies -922.271820 Eh
Sum of electronic and thermal Free Energies -922.349036 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0245 0.0153 0.0019 3.0246

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1821 -126.1358 -120.1756 -0.0666 0.0162 0.0677

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