GENERAL INFO

Title: 000047352
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30309
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 17 F 1 O 1
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: -832.006852239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7671 -2.8058 -1.6343 3.3364

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2337 -112.9723 -113.5554 10.7017 4.2917 1.3414

JOB |

Energies

Energy Value Units
SCF Done: -832.006796870 Eh
Zero-point correction 0.289928 Eh
Thermal correction to Energy 0.306962 Eh
Thermal correction to Enthalpy 0.307907 Eh
Thermal correction to Gibbs Free Energy 0.243480 Eh
Sum of electronic and zero-point Energies -831.716868 Eh
Sum of electronic and thermal Energies -831.699835 Eh
Sum of electronic and thermal Enthalpies -831.698890 Eh
Sum of electronic and thermal Free Energies -831.763317 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7747 -2.4248 2.1562 3.3361

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8867 -112.9629 -113.9580 -11.2348 5.8538 -0.8282

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