GENERAL INFO

Title: 000108787
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85758
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 26 O 3
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: -811.807712845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6792 0.3998 0.5202 2.7583

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6162 -107.7256 -108.6226 3.9737 -9.0888 1.0747

JOB |

Energies

Energy Value Units
SCF Done: -811.807724660 Eh
Zero-point correction 0.384090 Eh
Thermal correction to Energy 0.403552 Eh
Thermal correction to Enthalpy 0.404497 Eh
Thermal correction to Gibbs Free Energy 0.338735 Eh
Sum of electronic and zero-point Energies -811.423634 Eh
Sum of electronic and thermal Energies -811.404172 Eh
Sum of electronic and thermal Enthalpies -811.403228 Eh
Sum of electronic and thermal Free Energies -811.468990 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6736 0.5219 -0.4338 2.7584

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0324 -107.8061 -109.1525 -3.5615 -9.4951 -1.3767

Report data Creative Commons License
This HTML file Creative Commons License