GENERAL INFO

Title: 000242037
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146427
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H18O2
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: -731.858969241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5307 -0.2653 -1.0336 1.1918

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0222 -92.2165 -100.2488 4.7013 -0.0833 1.5216

JOB |

Energies

Energy Value Units
SCF Done: -731.858975280 Eh
Zero-point correction 0.292100 Eh
Thermal correction to Energy 0.308333 Eh
Thermal correction to Enthalpy 0.309277 Eh
Thermal correction to Gibbs Free Energy 0.246806 Eh
Sum of electronic and zero-point Energies -731.566875 Eh
Sum of electronic and thermal Energies -731.550642 Eh
Sum of electronic and thermal Enthalpies -731.549698 Eh
Sum of electronic and thermal Free Energies -731.612169 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6000 0.2209 -1.0054 1.1915

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8233 -94.2482 -100.2748 4.8373 0.2597 -0.8820

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