GENERAL INFO

Title: 000257311
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161956
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H18O5
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: -805.097639272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1683 4.6437 2.6327 5.3407

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7390 -103.7002 -90.6465 2.0239 0.4084 -6.1139

JOB |

Energies

Energy Value Units
SCF Done: -805.097634641 Eh
Zero-point correction 0.278912 Eh
Thermal correction to Energy 0.297028 Eh
Thermal correction to Enthalpy 0.297972 Eh
Thermal correction to Gibbs Free Energy 0.231614 Eh
Sum of electronic and zero-point Energies -804.818723 Eh
Sum of electronic and thermal Energies -804.800607 Eh
Sum of electronic and thermal Enthalpies -804.799663 Eh
Sum of electronic and thermal Free Energies -804.866021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0434 2.8360 4.5252 5.3406

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6234 -94.9078 -101.0069 -0.4150 0.2672 -8.9333

Report data Creative Commons License
This HTML file Creative Commons License