GENERAL INFO

Title: 000275143
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192158
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H26O3
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: -811.826018043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2523 -0.1523 2.1733 2.1932

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2157 -111.0458 -112.3312 -0.3958 2.3584 5.6465

JOB |

Energies

Energy Value Units
SCF Done: -811.825729458 Eh
Zero-point correction 0.386572 Eh
Thermal correction to Energy 0.405343 Eh
Thermal correction to Enthalpy 0.406288 Eh
Thermal correction to Gibbs Free Energy 0.340444 Eh
Sum of electronic and zero-point Energies -811.439158 Eh
Sum of electronic and thermal Energies -811.420386 Eh
Sum of electronic and thermal Enthalpies -811.419442 Eh
Sum of electronic and thermal Free Energies -811.485286 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2404 -0.4597 2.1312 2.1934

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2291 -112.6967 -110.4995 -0.7675 2.3813 5.6603

Report data Creative Commons License
This HTML file Creative Commons License