GENERAL INFO

Title: 000263082
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167923
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H30O2
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: -777.095081765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0424 -1.7372 0.0291 1.7380

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5994 -118.3212 -112.7451 -15.3253 0.2625 0.0552

JOB |

Energies

Energy Value Units
SCF Done: -777.095082117 Eh
Zero-point correction 0.427231 Eh
Thermal correction to Energy 0.450832 Eh
Thermal correction to Enthalpy 0.451776 Eh
Thermal correction to Gibbs Free Energy 0.369930 Eh
Sum of electronic and zero-point Energies -776.667851 Eh
Sum of electronic and thermal Energies -776.644250 Eh
Sum of electronic and thermal Enthalpies -776.643306 Eh
Sum of electronic and thermal Free Energies -776.725152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0371 -1.7376 -0.0050 1.7380

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5185 -118.4770 -112.7446 15.6011 0.0487 0.0222

Report data Creative Commons License
This HTML file Creative Commons License