GENERAL INFO

Title: 000209039
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123120
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 9 F 3 O 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: -1063.84204735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0804 1.6532 -0.0135 1.9750

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9314 -129.5252 -113.1732 8.1525 3.9725 -0.6223

JOB |

Energies

Energy Value Units
SCF Done: -1063.84203681 Eh
Zero-point correction 0.205953 Eh
Thermal correction to Energy 0.223120 Eh
Thermal correction to Enthalpy 0.224064 Eh
Thermal correction to Gibbs Free Energy 0.155749 Eh
Sum of electronic and zero-point Energies -1063.636084 Eh
Sum of electronic and thermal Energies -1063.618917 Eh
Sum of electronic and thermal Enthalpies -1063.617973 Eh
Sum of electronic and thermal Free Energies -1063.686288 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0422 1.4989 0.7541 1.9752

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3034 -127.0950 -115.8057 -8.5491 0.0919 -6.2322

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