GENERAL INFO

Title: 000086391
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53669
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 24 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: -848.602520882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2824 -1.9825 -2.0438 2.8613

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1990 -116.2075 -114.6003 1.4949 -1.7980 -4.6868

JOB |

Energies

Energy Value Units
SCF Done: -848.602475267 Eh
Zero-point correction 0.362874 Eh
Thermal correction to Energy 0.384396 Eh
Thermal correction to Enthalpy 0.385340 Eh
Thermal correction to Gibbs Free Energy 0.310792 Eh
Sum of electronic and zero-point Energies -848.239601 Eh
Sum of electronic and thermal Energies -848.218080 Eh
Sum of electronic and thermal Enthalpies -848.217135 Eh
Sum of electronic and thermal Free Energies -848.291684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0311 1.1324 2.6270 2.8608

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0898 -112.8370 -117.7163 -0.6523 2.8252 -3.5633

Report data Creative Commons License
This HTML file Creative Commons License