GENERAL INFO

Title: 000252747
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158943
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H13FO2
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: -980.893736407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1553 -6.7890 1.2658 7.2345

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3640 -131.1454 -125.2410 8.3262 -5.7132 1.0287

JOB |

Energies

Energy Value Units
SCF Done: -980.893769228 Eh
Zero-point correction 0.263350 Eh
Thermal correction to Energy 0.280579 Eh
Thermal correction to Enthalpy 0.281523 Eh
Thermal correction to Gibbs Free Energy 0.218284 Eh
Sum of electronic and zero-point Energies -980.630419 Eh
Sum of electronic and thermal Energies -980.613190 Eh
Sum of electronic and thermal Enthalpies -980.612246 Eh
Sum of electronic and thermal Free Energies -980.675485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0033 -6.9287 -0.5685 7.2349

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1032 -131.3637 -124.9247 -8.4984 -4.9334 -0.3047

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