GENERAL INFO

Title: 000101316
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82787
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -1073.89595265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0927 0.8039 0.0086 1.3566

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0103 -91.1887 -98.3297 -11.9933 0.0257 0.0029

JOB |

Energies

Energy Value Units
SCF Done: -1073.89595067 Eh
Zero-point correction 0.131404 Eh
Thermal correction to Energy 0.145700 Eh
Thermal correction to Enthalpy 0.146645 Eh
Thermal correction to Gibbs Free Energy 0.087945 Eh
Sum of electronic and zero-point Energies -1073.764547 Eh
Sum of electronic and thermal Energies -1073.750250 Eh
Sum of electronic and thermal Enthalpies -1073.749306 Eh
Sum of electronic and thermal Free Energies -1073.808006 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0977 0.7971 -0.0082 1.3566

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7656 -91.1908 -98.3297 12.3077 0.0209 0.0008

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