GENERAL INFO

Title: 000055944
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36816
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 Cl 1 F 3 N 2 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: -1289.84615894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3952 2.8182 0.2043 2.8531

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4860 -80.7564 -100.1919 2.3390 0.1102 1.0544

JOB |

Energies

Energy Value Units
SCF Done: -1289.84615271 Eh
Zero-point correction 0.140681 Eh
Thermal correction to Energy 0.154073 Eh
Thermal correction to Enthalpy 0.155018 Eh
Thermal correction to Gibbs Free Energy 0.100012 Eh
Sum of electronic and zero-point Energies -1289.705471 Eh
Sum of electronic and thermal Energies -1289.692079 Eh
Sum of electronic and thermal Enthalpies -1289.691135 Eh
Sum of electronic and thermal Free Energies -1289.746140 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3557 -2.8308 -0.0088 2.8531

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3540 -80.3358 -100.2428 2.6163 -0.0135 -0.0131

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