GENERAL INFO

Title: 000160235
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102211
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -791.359815398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5399 2.0395 0.0849 2.1115

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4328 -103.1859 -114.8846 -3.5713 1.5753 -0.9566

JOB |

Energies

Energy Value Units
SCF Done: -791.359810943 Eh
Zero-point correction 0.229289 Eh
Thermal correction to Energy 0.242487 Eh
Thermal correction to Enthalpy 0.243431 Eh
Thermal correction to Gibbs Free Energy 0.189861 Eh
Sum of electronic and zero-point Energies -791.130522 Eh
Sum of electronic and thermal Energies -791.117324 Eh
Sum of electronic and thermal Enthalpies -791.116380 Eh
Sum of electronic and thermal Free Energies -791.169950 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5948 -2.0246 -0.0751 2.1115

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5996 -102.8699 -114.8942 3.8878 -1.4222 -1.0026

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