GENERAL INFO

Title: 000294776
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185989
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H7F3N4O
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: -939.840352075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0576 -10.1367 0.0655 12.3518

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2948 -111.4363 -94.8633 -7.7143 -0.0675 0.8041

JOB |

Energies

Energy Value Units
SCF Done: -939.840363048 Eh
Zero-point correction 0.162069 Eh
Thermal correction to Energy 0.175918 Eh
Thermal correction to Enthalpy 0.176862 Eh
Thermal correction to Gibbs Free Energy 0.119314 Eh
Sum of electronic and zero-point Energies -939.678294 Eh
Sum of electronic and thermal Energies -939.664445 Eh
Sum of electronic and thermal Enthalpies -939.663501 Eh
Sum of electronic and thermal Free Energies -939.721049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0977 -10.1065 -0.2119 12.3517

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9509 -113.2690 -94.8390 -7.9343 -0.2468 0.0096

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