GENERAL INFO

Title: 000194501
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115435
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -920.481685488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2960 1.5664 1.1197 1.9480

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0997 -107.2360 -115.7825 2.7457 -5.5557 -2.7569

JOB |

Energies

Energy Value Units
SCF Done: -920.481661311 Eh
Zero-point correction 0.318201 Eh
Thermal correction to Energy 0.339381 Eh
Thermal correction to Enthalpy 0.340325 Eh
Thermal correction to Gibbs Free Energy 0.264603 Eh
Sum of electronic and zero-point Energies -920.163460 Eh
Sum of electronic and thermal Energies -920.142280 Eh
Sum of electronic and thermal Enthalpies -920.141336 Eh
Sum of electronic and thermal Free Energies -920.217059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3468 -1.5758 1.0913 1.9479

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2675 -107.1702 -115.6470 2.8032 5.3971 2.9855

Report data Creative Commons License
This HTML file Creative Commons License