GENERAL INFO

Title: 000155796
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95819
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 4 F 7 N 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: -1395.53365657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2607 4.6531 -1.3852 4.8619

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.4138 -127.3015 -126.9794 -3.5934 0.6466 1.6806

JOB |

Energies

Energy Value Units
SCF Done: -1395.53367611 Eh
Zero-point correction 0.143032 Eh
Thermal correction to Energy 0.162201 Eh
Thermal correction to Enthalpy 0.163145 Eh
Thermal correction to Gibbs Free Energy 0.090704 Eh
Sum of electronic and zero-point Energies -1395.390644 Eh
Sum of electronic and thermal Energies -1395.371475 Eh
Sum of electronic and thermal Enthalpies -1395.370531 Eh
Sum of electronic and thermal Free Energies -1395.442972 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1636 -4.8519 -0.2627 4.8617

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.5171 -129.3075 -126.0104 3.3459 -0.5853 0.8127

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