GENERAL INFO

Title: 000091425
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59097
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 32 O 2
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: -778.315965674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2215 0.5611 1.3810 1.5070

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9857 -109.9358 -120.6362 -2.1498 -8.0345 0.0984

JOB |

Energies

Energy Value Units
SCF Done: -778.315965797 Eh
Zero-point correction 0.450261 Eh
Thermal correction to Energy 0.474279 Eh
Thermal correction to Enthalpy 0.475223 Eh
Thermal correction to Gibbs Free Energy 0.391682 Eh
Sum of electronic and zero-point Energies -777.865705 Eh
Sum of electronic and thermal Energies -777.841687 Eh
Sum of electronic and thermal Enthalpies -777.840743 Eh
Sum of electronic and thermal Free Energies -777.924284 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2196 -0.5586 -1.3823 1.5070

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0092 -109.9542 -120.6450 2.2073 8.1583 0.0903

Report data Creative Commons License
This HTML file Creative Commons License