GENERAL INFO

Title: 000215512
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127346
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H20FNO
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: -888.437105932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3084 -0.4905 -2.6396 2.7025

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6849 -116.9533 -114.7470 -1.7160 2.4731 5.8925

JOB |

Energies

Energy Value Units
SCF Done: -888.437108643 Eh
Zero-point correction 0.331099 Eh
Thermal correction to Energy 0.348904 Eh
Thermal correction to Enthalpy 0.349848 Eh
Thermal correction to Gibbs Free Energy 0.283039 Eh
Sum of electronic and zero-point Energies -888.106010 Eh
Sum of electronic and thermal Energies -888.088205 Eh
Sum of electronic and thermal Enthalpies -888.087260 Eh
Sum of electronic and thermal Free Energies -888.154069 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2879 -2.6266 0.5669 2.7025

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7120 -110.9343 -120.8494 -1.3900 2.5636 3.3554

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