GENERAL INFO

Title: 000235929
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136824
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H7F2N3O3
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: -897.583183674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1552 0.0554 -1.3306 2.5335

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6027 -102.1721 -93.5129 9.2486 -4.9870 2.4899

JOB |

Energies

Energy Value Units
SCF Done: -897.583185808 Eh
Zero-point correction 0.153285 Eh
Thermal correction to Energy 0.168004 Eh
Thermal correction to Enthalpy 0.168948 Eh
Thermal correction to Gibbs Free Energy 0.111178 Eh
Sum of electronic and zero-point Energies -897.429901 Eh
Sum of electronic and thermal Energies -897.415182 Eh
Sum of electronic and thermal Enthalpies -897.414238 Eh
Sum of electronic and thermal Free Energies -897.472007 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1484 0.1378 -1.3355 2.5334

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4663 -103.0395 -93.7960 7.3723 -5.1906 3.3650

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