GENERAL INFO

Title: 000076087
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47534
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 Cl 2 F 3 N 1 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: -1695.16186455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4826 -1.0149 0.0006 1.1238

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5314 -96.5321 -109.0562 -15.8279 0.0111 0.0040

JOB |

Energies

Energy Value Units
SCF Done: -1695.16186398 Eh
Zero-point correction 0.137259 Eh
Thermal correction to Energy 0.150604 Eh
Thermal correction to Enthalpy 0.151548 Eh
Thermal correction to Gibbs Free Energy 0.095486 Eh
Sum of electronic and zero-point Energies -1695.024605 Eh
Sum of electronic and thermal Energies -1695.011260 Eh
Sum of electronic and thermal Enthalpies -1695.010316 Eh
Sum of electronic and thermal Free Energies -1695.066378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4355 -1.0359 0.0002 1.1237

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4741 -98.3689 -109.0562 16.8352 -0.0061 -0.0067

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