GENERAL INFO

Title: 000255029
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156873
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: -791.370016204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7441 -1.9173 0.0001 2.0566

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8295 -99.5729 -116.4472 -5.8704 0.0003 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -791.370021060 Eh
Zero-point correction 0.229459 Eh
Thermal correction to Energy 0.242737 Eh
Thermal correction to Enthalpy 0.243681 Eh
Thermal correction to Gibbs Free Energy 0.189672 Eh
Sum of electronic and zero-point Energies -791.140562 Eh
Sum of electronic and thermal Energies -791.127284 Eh
Sum of electronic and thermal Enthalpies -791.126340 Eh
Sum of electronic and thermal Free Energies -791.180349 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7610 -1.9107 0.0001 2.0567

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8983 -99.3320 -116.4473 -5.8838 0.0003 0.0003

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