GENERAL INFO

Title: 000156741
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95384
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 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: -995.382023176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2739 -4.0691 -1.5651 6.1052

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7855 -130.5794 -125.7647 0.4396 -6.6374 0.0177

JOB |

Energies

Energy Value Units
SCF Done: -995.382032116 Eh
Zero-point correction 0.306196 Eh
Thermal correction to Energy 0.326902 Eh
Thermal correction to Enthalpy 0.327846 Eh
Thermal correction to Gibbs Free Energy 0.258107 Eh
Sum of electronic and zero-point Energies -995.075836 Eh
Sum of electronic and thermal Energies -995.055130 Eh
Sum of electronic and thermal Enthalpies -995.054186 Eh
Sum of electronic and thermal Free Energies -995.123925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6175 -3.7788 1.2948 6.1055

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3272 -130.3896 -125.7653 -1.7233 -6.7936 0.1635

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