GENERAL INFO

Title: 000297646
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189006
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H17FO2
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: -945.235696937 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5050 4.9832 -1.4285 5.2085

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8747 -120.8500 -125.3397 6.6630 -5.8160 5.7282

JOB |

Energies

Energy Value Units
SCF Done: -945.235740896 Eh
Zero-point correction 0.305522 Eh
Thermal correction to Energy 0.322210 Eh
Thermal correction to Enthalpy 0.323154 Eh
Thermal correction to Gibbs Free Energy 0.261090 Eh
Sum of electronic and zero-point Energies -944.930219 Eh
Sum of electronic and thermal Energies -944.913531 Eh
Sum of electronic and thermal Enthalpies -944.912587 Eh
Sum of electronic and thermal Free Energies -944.974651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4811 4.8857 1.7396 5.2085

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7508 -120.4483 -126.0352 -5.8835 -6.0073 -5.5081

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