GENERAL INFO

Title: 000067595
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41145
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 4 F 3 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: -920.390414938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3577 1.0130 -0.0006 1.6939

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9557 -84.0948 -90.6670 10.7657 -0.0053 0.0024

JOB |

Energies

Energy Value Units
SCF Done: -920.390416230 Eh
Zero-point correction 0.120358 Eh
Thermal correction to Energy 0.132169 Eh
Thermal correction to Enthalpy 0.133113 Eh
Thermal correction to Gibbs Free Energy 0.081409 Eh
Sum of electronic and zero-point Energies -920.270058 Eh
Sum of electronic and thermal Energies -920.258247 Eh
Sum of electronic and thermal Enthalpies -920.257303 Eh
Sum of electronic and thermal Free Energies -920.309007 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3628 -1.0061 -0.0011 1.6939

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1542 -84.2941 -90.6670 10.7984 -0.0017 0.0014

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