GENERAL INFO

Title: 000037142
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23358
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 5 F 6 N 1 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: -1187.98792929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2644 1.2116 -1.8511 2.5482

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4475 -112.8930 -116.2464 -5.9679 -7.5140 -1.2931

JOB |

Energies

Energy Value Units
SCF Done: -1187.98788849 Eh
Zero-point correction 0.144758 Eh
Thermal correction to Energy 0.162958 Eh
Thermal correction to Enthalpy 0.163903 Eh
Thermal correction to Gibbs Free Energy 0.095118 Eh
Sum of electronic and zero-point Energies -1187.843130 Eh
Sum of electronic and thermal Energies -1187.824930 Eh
Sum of electronic and thermal Enthalpies -1187.823986 Eh
Sum of electronic and thermal Free Energies -1187.892771 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1230 -0.5918 -2.2092 2.5479

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.1870 -115.3592 -114.2854 -10.1712 4.0056 1.8471

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