GENERAL INFO

Title: 000285389
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179318
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11F
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: -639.095616738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6150 1.5379 0.0227 1.6564

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5616 -77.0947 -94.6181 0.2861 0.0572 0.2169

JOB |

Energies

Energy Value Units
SCF Done: -639.095616198 Eh
Zero-point correction 0.203325 Eh
Thermal correction to Energy 0.215552 Eh
Thermal correction to Enthalpy 0.216496 Eh
Thermal correction to Gibbs Free Energy 0.162459 Eh
Sum of electronic and zero-point Energies -638.892291 Eh
Sum of electronic and thermal Energies -638.880064 Eh
Sum of electronic and thermal Enthalpies -638.879120 Eh
Sum of electronic and thermal Free Energies -638.933157 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6169 1.5372 -0.0011 1.6564

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5723 -76.9920 -94.6209 -0.2834 0.0202 0.0148

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