GENERAL INFO

Title: 000285372
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179349
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17FO
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: -679.768723247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4029 1.2371 -1.2838 2.2686

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7390 -86.7203 -92.5205 -1.2361 3.3054 2.7651

JOB |

Energies

Energy Value Units
SCF Done: -679.768681991 Eh
Zero-point correction 0.263822 Eh
Thermal correction to Energy 0.280360 Eh
Thermal correction to Enthalpy 0.281304 Eh
Thermal correction to Gibbs Free Energy 0.217246 Eh
Sum of electronic and zero-point Energies -679.504860 Eh
Sum of electronic and thermal Energies -679.488322 Eh
Sum of electronic and thermal Enthalpies -679.487378 Eh
Sum of electronic and thermal Free Energies -679.551436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4139 -0.7485 1.6088 2.2688

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9701 -85.5284 -94.0071 0.4317 -2.7508 0.0656

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