GENERAL INFO

Title: BioIIItsFRAGS_log
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320224
Program: Gaussian 16 ES64L-G16RevC.01
Author: Tantillo, Dean
Formula: C11H16O2
Calculation type: Single point Structure
Method(s): RmPW1PW91
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -579.006904063 Eh
Zero-point correction 0.249152 Eh
Thermal correction to Energy 0.260698 Eh
Thermal correction to Enthalpy 0.261642 Eh
Thermal correction to Gibbs Free Energy 0.211935 Eh
Sum of electronic and zero-point Energies -578.757752 Eh
Sum of electronic and thermal Energies -578.746206 Eh
Sum of electronic and thermal Enthalpies -578.745262 Eh
Sum of electronic and thermal Free Energies -578.794969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4757 0.1843 0.0405 3.4808

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2387 -77.1739 -74.0417 -0.2537 5.7136 2.2207

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