GENERAL INFO

Title: 000251169
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155234
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H30O
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: -701.955185146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1188 1.4560 0.1263 1.4663

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5902 -109.5327 -107.0311 -3.5801 -0.5466 -0.4163

JOB |

Energies

Energy Value Units
SCF Done: -701.955102680 Eh
Zero-point correction 0.430175 Eh
Thermal correction to Energy 0.447881 Eh
Thermal correction to Enthalpy 0.448825 Eh
Thermal correction to Gibbs Free Energy 0.382795 Eh
Sum of electronic and zero-point Energies -701.524928 Eh
Sum of electronic and thermal Energies -701.507222 Eh
Sum of electronic and thermal Enthalpies -701.506278 Eh
Sum of electronic and thermal Free Energies -701.572307 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1294 1.4569 -0.1040 1.4663

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5472 -109.7087 -106.9688 -3.5789 -0.0193 0.0730

Report data Creative Commons License
This HTML file Creative Commons License