GENERAL INFO

Title: 000024114
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17854
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 20 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: -731.158040799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5143 1.5644 -0.2795 2.1952

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9783 -90.3948 -94.8632 -1.9207 0.6787 -2.8353

JOB |

Energies

Energy Value Units
SCF Done: -731.157997748 Eh
Zero-point correction 0.295506 Eh
Thermal correction to Energy 0.314555 Eh
Thermal correction to Enthalpy 0.315500 Eh
Thermal correction to Gibbs Free Energy 0.243758 Eh
Sum of electronic and zero-point Energies -730.862492 Eh
Sum of electronic and thermal Energies -730.843442 Eh
Sum of electronic and thermal Enthalpies -730.842498 Eh
Sum of electronic and thermal Free Energies -730.914240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5571 1.5473 0.0086 2.1952

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1014 -89.0157 -95.7539 -2.2636 0.2071 -1.6947

Report data Creative Commons License
This HTML file Creative Commons License