GENERAL INFO

Title: 000057762
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35768
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 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: -958.528818093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4788 0.2234 -1.8188 3.0826

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5072 -114.0198 -119.5969 -9.5278 -8.9848 -3.0580

JOB |

Energies

Energy Value Units
SCF Done: -958.528848651 Eh
Zero-point correction 0.323244 Eh
Thermal correction to Energy 0.345270 Eh
Thermal correction to Enthalpy 0.346215 Eh
Thermal correction to Gibbs Free Energy 0.268510 Eh
Sum of electronic and zero-point Energies -958.205605 Eh
Sum of electronic and thermal Energies -958.183578 Eh
Sum of electronic and thermal Enthalpies -958.182634 Eh
Sum of electronic and thermal Free Energies -958.260338 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4310 -0.2087 -1.8845 3.0830

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6213 -113.5615 -119.2032 -9.4648 9.2007 2.4703

Report data Creative Commons License
This HTML file Creative Commons License