GENERAL INFO

Title: 000055968
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36802
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 7 Cl 2 F 3 N 2 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: -1863.59412028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5011 2.5105 -1.2882 2.8659

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0522 -104.4898 -122.5004 0.3443 1.4056 -4.0959

JOB |

Energies

Energy Value Units
SCF Done: -1863.59408597 Eh
Zero-point correction 0.162419 Eh
Thermal correction to Energy 0.181046 Eh
Thermal correction to Enthalpy 0.181990 Eh
Thermal correction to Gibbs Free Energy 0.113276 Eh
Sum of electronic and zero-point Energies -1863.431667 Eh
Sum of electronic and thermal Energies -1863.413040 Eh
Sum of electronic and thermal Enthalpies -1863.412096 Eh
Sum of electronic and thermal Free Energies -1863.480810 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1197 -2.4259 1.5203 2.8654

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.2540 -105.7162 -122.2728 3.7121 -2.5472 -4.9522

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