GENERAL INFO

Title: 000049958
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32091
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 14 Cl 1 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: -1329.23645524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3104 4.4696 -1.5538 4.7421

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2147 -130.8645 -139.9891 1.7680 3.2300 7.2997

JOB |

Energies

Energy Value Units
SCF Done: -1329.23645021 Eh
Zero-point correction 0.276200 Eh
Thermal correction to Energy 0.292774 Eh
Thermal correction to Enthalpy 0.293718 Eh
Thermal correction to Gibbs Free Energy 0.231574 Eh
Sum of electronic and zero-point Energies -1328.960250 Eh
Sum of electronic and thermal Energies -1328.943676 Eh
Sum of electronic and thermal Enthalpies -1328.942732 Eh
Sum of electronic and thermal Free Energies -1329.004876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2270 -4.5310 1.3796 4.7418

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9524 -129.5839 -139.2545 -0.7674 -3.9684 6.6265

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