GENERAL INFO

Title: 000112761
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87913
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 3 Cl 1 F 3 N 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1136.47492486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7173 5.3248 0.0059 6.4940

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5943 -57.4264 -78.1037 -3.7543 0.0072 0.0128

JOB |

Energies

Energy Value Units
SCF Done: -1136.47495151 Eh
Zero-point correction 0.090121 Eh
Thermal correction to Energy 0.101489 Eh
Thermal correction to Enthalpy 0.102433 Eh
Thermal correction to Gibbs Free Energy 0.051382 Eh
Sum of electronic and zero-point Energies -1136.384830 Eh
Sum of electronic and thermal Energies -1136.373462 Eh
Sum of electronic and thermal Enthalpies -1136.372518 Eh
Sum of electronic and thermal Free Energies -1136.423570 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0434 6.2459 -0.0004 6.5716

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7361 -56.0716 -78.1040 5.0118 -0.0009 0.0005

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