GENERAL INFO

Title: 000135408
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68966
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 Cl 1 F 3 N 2 O 4
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: -1786.49963251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0830 -0.7510 -0.8975 1.1732

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5659 -158.4374 -162.2696 1.5016 9.9957 3.2469

JOB |

Energies

Energy Value Units
SCF Done: -1786.49958950 Eh
Zero-point correction 0.279836 Eh
Thermal correction to Energy 0.305385 Eh
Thermal correction to Enthalpy 0.306329 Eh
Thermal correction to Gibbs Free Energy 0.220486 Eh
Sum of electronic and zero-point Energies -1786.219754 Eh
Sum of electronic and thermal Energies -1786.194205 Eh
Sum of electronic and thermal Enthalpies -1786.193261 Eh
Sum of electronic and thermal Free Energies -1786.279104 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0616 -1.0782 -0.4579 1.1730

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0818 -156.3490 -163.7072 6.3699 9.1828 0.5916

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