GENERAL INFO

Title: 000125324
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76851
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: -997.766215498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7341 0.2781 -1.4413 2.2719

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4981 -129.1550 -133.0197 10.7343 -8.0943 -10.5454

JOB |

Energies

Energy Value Units
SCF Done: -997.766222281 Eh
Zero-point correction 0.354838 Eh
Thermal correction to Energy 0.375753 Eh
Thermal correction to Enthalpy 0.376697 Eh
Thermal correction to Gibbs Free Energy 0.306330 Eh
Sum of electronic and zero-point Energies -997.411385 Eh
Sum of electronic and thermal Energies -997.390469 Eh
Sum of electronic and thermal Enthalpies -997.389525 Eh
Sum of electronic and thermal Free Energies -997.459892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7368 0.2703 -1.4396 2.2720

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9276 -129.2697 -133.0517 10.4281 -8.2985 -10.4091

Report data Creative Commons License
This HTML file Creative Commons License