GENERAL INFO

Title: 000136269
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69763
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 F 4
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: -937.793187527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0221 5.3321 0.0070 5.3321

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5083 -102.5754 -102.8790 0.0924 -8.2297 -0.0354

JOB |

Energies

Energy Value Units
SCF Done: -937.793176108 Eh
Zero-point correction 0.200779 Eh
Thermal correction to Energy 0.215973 Eh
Thermal correction to Enthalpy 0.216918 Eh
Thermal correction to Gibbs Free Energy 0.157014 Eh
Sum of electronic and zero-point Energies -937.592397 Eh
Sum of electronic and thermal Energies -937.577203 Eh
Sum of electronic and thermal Enthalpies -937.576258 Eh
Sum of electronic and thermal Free Energies -937.636162 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0050 5.3321 0.0006 5.3321

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3801 -101.7928 -103.0070 0.0201 -8.1162 0.0087

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