GENERAL INFO

Title: 000242150
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146250
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H26O2
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: -812.753324203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0034 0.5593 -1.0466 2.3285

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7786 -115.2377 -117.8743 1.1121 -1.8573 1.8822

JOB |

Energies

Energy Value Units
SCF Done: -812.753309838 Eh
Zero-point correction 0.391254 Eh
Thermal correction to Energy 0.411692 Eh
Thermal correction to Enthalpy 0.412636 Eh
Thermal correction to Gibbs Free Energy 0.341106 Eh
Sum of electronic and zero-point Energies -812.362056 Eh
Sum of electronic and thermal Energies -812.341618 Eh
Sum of electronic and thermal Enthalpies -812.340674 Eh
Sum of electronic and thermal Free Energies -812.412203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0068 0.0150 -1.1839 2.3300

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2062 -114.2620 -118.7559 0.0685 -2.0898 0.0802

Report data Creative Commons License
This HTML file Creative Commons License