GENERAL INFO

Title: 000155911
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95767
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 O 2
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: -733.044236319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0630 -0.0234 -0.9217 2.2596

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0727 -106.0274 -96.2307 -0.1977 2.9016 6.3066

JOB |

Energies

Energy Value Units
SCF Done: -733.044230612 Eh
Zero-point correction 0.316139 Eh
Thermal correction to Energy 0.331023 Eh
Thermal correction to Enthalpy 0.331967 Eh
Thermal correction to Gibbs Free Energy 0.275853 Eh
Sum of electronic and zero-point Energies -732.728092 Eh
Sum of electronic and thermal Energies -732.713207 Eh
Sum of electronic and thermal Enthalpies -732.712263 Eh
Sum of electronic and thermal Free Energies -732.768377 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0441 0.2075 -0.9397 2.2593

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4796 -106.0726 -96.2701 -0.1021 -3.7081 -5.9306

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