GENERAL INFO

Title: 000057338
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36001
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 8 Cl 1 F 2 N 1 O 3
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: -1553.30037095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1430 -0.2108 0.0955 5.1482

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.3251 -150.5079 -128.2614 4.6248 0.4477 2.7170

JOB |

Energies

Energy Value Units
SCF Done: -1553.30037892 Eh
Zero-point correction 0.203107 Eh
Thermal correction to Energy 0.222202 Eh
Thermal correction to Enthalpy 0.223146 Eh
Thermal correction to Gibbs Free Energy 0.152953 Eh
Sum of electronic and zero-point Energies -1553.097272 Eh
Sum of electronic and thermal Energies -1553.078177 Eh
Sum of electronic and thermal Enthalpies -1553.077233 Eh
Sum of electronic and thermal Free Energies -1553.147426 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1458 -0.1452 -0.0346 5.1480

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.6697 -150.9010 -128.4423 -3.6057 -0.0712 3.4561

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