GENERAL INFO

Title: 000144095
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77467
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 F 10 O 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: -1303.42783998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9592 -2.0295 0.7852 3.6732

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5354 -100.1855 -96.4286 -4.5838 9.1090 -2.2632

JOB |

Energies

Energy Value Units
SCF Done: -1303.42783682 Eh
Zero-point correction 0.108444 Eh
Thermal correction to Energy 0.125664 Eh
Thermal correction to Enthalpy 0.126608 Eh
Thermal correction to Gibbs Free Energy 0.059578 Eh
Sum of electronic and zero-point Energies -1303.319392 Eh
Sum of electronic and thermal Energies -1303.302173 Eh
Sum of electronic and thermal Enthalpies -1303.301229 Eh
Sum of electronic and thermal Free Energies -1303.368259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7541 1.8457 -1.5809 3.6730

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7892 -101.2073 -93.3456 1.6983 -10.3300 -1.6416

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