GENERAL INFO

Title: 000251235
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155191
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H20O2
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: -733.072339906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0176 1.9993 -0.7858 3.7042

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8993 -108.1364 -102.3251 -9.3351 7.8839 0.4341

JOB |

Energies

Energy Value Units
SCF Done: -733.072303631 Eh
Zero-point correction 0.314805 Eh
Thermal correction to Energy 0.331589 Eh
Thermal correction to Enthalpy 0.332533 Eh
Thermal correction to Gibbs Free Energy 0.269782 Eh
Sum of electronic and zero-point Energies -732.757499 Eh
Sum of electronic and thermal Energies -732.740714 Eh
Sum of electronic and thermal Enthalpies -732.739770 Eh
Sum of electronic and thermal Free Energies -732.802522 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9553 2.2247 0.2001 3.7045

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7531 -107.4005 -103.3367 -10.7720 2.5353 -1.3817

Report data Creative Commons License
This HTML file Creative Commons License