GENERAL INFO

Title: 000150430
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99956
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 F 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: -639.124803484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2639 0.3223 -0.0229 2.2868

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7205 -73.5883 -91.1044 1.6941 0.3193 2.3276

JOB |

Energies

Energy Value Units
SCF Done: -639.124807460 Eh
Zero-point correction 0.204047 Eh
Thermal correction to Energy 0.215665 Eh
Thermal correction to Enthalpy 0.216609 Eh
Thermal correction to Gibbs Free Energy 0.166584 Eh
Sum of electronic and zero-point Energies -638.920760 Eh
Sum of electronic and thermal Energies -638.909143 Eh
Sum of electronic and thermal Enthalpies -638.908198 Eh
Sum of electronic and thermal Free Energies -638.958224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2645 0.3178 0.0190 2.2868

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4636 -73.6813 -91.0507 -1.6337 0.3822 -2.5291

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