GENERAL INFO

Title: 000198729
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119209
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 F 3 N 3 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: -769.191614805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0446 -2.5690 0.5201 4.0175

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1764 -79.4200 -74.2416 -4.4658 0.8121 1.0231

JOB |

Energies

Energy Value Units
SCF Done: -769.191604456 Eh
Zero-point correction 0.103975 Eh
Thermal correction to Energy 0.114187 Eh
Thermal correction to Enthalpy 0.115131 Eh
Thermal correction to Gibbs Free Energy 0.067045 Eh
Sum of electronic and zero-point Energies -769.087629 Eh
Sum of electronic and thermal Energies -769.077417 Eh
Sum of electronic and thermal Enthalpies -769.076473 Eh
Sum of electronic and thermal Free Energies -769.124559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9802 -2.6942 -0.0010 4.0176

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3127 -79.4858 -74.0457 5.1780 -0.0104 0.0004

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