GENERAL INFO

Title: 000270650
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172686
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H22O2
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: -734.250559282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1595 -0.4172 1.2091 1.2889

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5236 -102.4066 -99.3713 -9.2851 -4.1331 -1.7271

JOB |

Energies

Energy Value Units
SCF Done: -734.250124639 Eh
Zero-point correction 0.337560 Eh
Thermal correction to Energy 0.354110 Eh
Thermal correction to Enthalpy 0.355054 Eh
Thermal correction to Gibbs Free Energy 0.295478 Eh
Sum of electronic and zero-point Energies -733.912565 Eh
Sum of electronic and thermal Energies -733.896014 Eh
Sum of electronic and thermal Enthalpies -733.895070 Eh
Sum of electronic and thermal Free Energies -733.954646 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1523 0.5840 -1.1388 1.2889

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4564 -102.0138 -99.8672 8.7340 5.2507 -2.0902

Report data Creative Commons License
This HTML file Creative Commons License