GENERAL INFO

Title: 000157064
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95229
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 10 F 2
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: -890.524443503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2538 0.3175 -0.0001 0.4065

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2476 -107.4430 -119.9876 -4.8113 0.0002 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -890.524438277 Eh
Zero-point correction 0.221102 Eh
Thermal correction to Energy 0.235325 Eh
Thermal correction to Enthalpy 0.236269 Eh
Thermal correction to Gibbs Free Energy 0.180246 Eh
Sum of electronic and zero-point Energies -890.303336 Eh
Sum of electronic and thermal Energies -890.289113 Eh
Sum of electronic and thermal Enthalpies -890.288169 Eh
Sum of electronic and thermal Free Energies -890.344192 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2568 -0.3151 0.0001 0.4065

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3300 -107.3550 -119.9873 4.9784 -0.0002 -0.0010

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