GENERAL INFO

Title: 000150243
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100073
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 13 F 1 O 2
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: -942.820219176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5590 1.9740 0.4328 2.5524

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4754 -112.2205 -128.3662 -3.3780 0.8607 9.3631

JOB |

Energies

Energy Value Units
SCF Done: -942.820220548 Eh
Zero-point correction 0.258376 Eh
Thermal correction to Energy 0.274972 Eh
Thermal correction to Enthalpy 0.275916 Eh
Thermal correction to Gibbs Free Energy 0.214675 Eh
Sum of electronic and zero-point Energies -942.561845 Eh
Sum of electronic and thermal Energies -942.545248 Eh
Sum of electronic and thermal Enthalpies -942.544304 Eh
Sum of electronic and thermal Free Energies -942.605545 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5685 -1.9778 -0.3778 2.5524

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0523 -111.5822 -128.8719 3.0756 -1.0519 8.9094

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