GENERAL INFO

Title: 000231940
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139578
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H18O
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: -656.650700609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9633 0.3635 -0.6215 1.2026

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3489 -90.8062 -91.6201 1.6999 -1.0373 -2.2642

JOB |

Energies

Energy Value Units
SCF Done: -656.650671413 Eh
Zero-point correction 0.286207 Eh
Thermal correction to Energy 0.301416 Eh
Thermal correction to Enthalpy 0.302361 Eh
Thermal correction to Gibbs Free Energy 0.243965 Eh
Sum of electronic and zero-point Energies -656.364464 Eh
Sum of electronic and thermal Energies -656.349255 Eh
Sum of electronic and thermal Enthalpies -656.348311 Eh
Sum of electronic and thermal Free Energies -656.406706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9853 0.4032 -0.5590 1.2025

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2138 -90.2562 -92.0245 1.5931 -0.7081 -2.2166

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