GENERAL INFO

Title: 000010466
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7568
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 32 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: -853.447849861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4514 3.2876 0.3969 3.3421

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2634 -128.4487 -118.1937 9.4024 -0.0601 -1.5514

JOB |

Energies

Energy Value Units
SCF Done: -853.447885779 Eh
Zero-point correction 0.454888 Eh
Thermal correction to Energy 0.479942 Eh
Thermal correction to Enthalpy 0.480886 Eh
Thermal correction to Gibbs Free Energy 0.394162 Eh
Sum of electronic and zero-point Energies -852.992998 Eh
Sum of electronic and thermal Energies -852.967944 Eh
Sum of electronic and thermal Enthalpies -852.966999 Eh
Sum of electronic and thermal Free Energies -853.053724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4498 -3.3117 0.0019 3.3421

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3908 -128.7240 -117.9610 8.9396 1.1493 0.2411

Report data Creative Commons License
This HTML file Creative Commons License