GENERAL INFO

Title: 000299132
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188316
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H11F
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: -791.366822383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3844 1.6584 0.0000 2.1603

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5632 -95.4064 -116.4926 -8.0032 0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -791.366824088 Eh
Zero-point correction 0.229168 Eh
Thermal correction to Energy 0.242415 Eh
Thermal correction to Enthalpy 0.243359 Eh
Thermal correction to Gibbs Free Energy 0.189389 Eh
Sum of electronic and zero-point Energies -791.137656 Eh
Sum of electronic and thermal Energies -791.124409 Eh
Sum of electronic and thermal Enthalpies -791.123465 Eh
Sum of electronic and thermal Free Energies -791.177435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4015 -1.6441 0.0000 2.1603

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5957 -95.1974 -116.4922 -7.9031 -0.0001 0.0000

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