GENERAL INFO

Title: 000190652
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114223
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 Cl 1 F 1 N 2 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: -1510.60387823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0159 -1.1306 -2.3418 2.6005

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2246 -115.0346 -145.0080 -1.3565 6.1177 -1.0824

JOB |

Energies

Energy Value Units
SCF Done: -1510.60385060 Eh
Zero-point correction 0.249802 Eh
Thermal correction to Energy 0.270270 Eh
Thermal correction to Enthalpy 0.271214 Eh
Thermal correction to Gibbs Free Energy 0.196577 Eh
Sum of electronic and zero-point Energies -1510.354049 Eh
Sum of electronic and thermal Energies -1510.333580 Eh
Sum of electronic and thermal Enthalpies -1510.332636 Eh
Sum of electronic and thermal Free Energies -1510.407273 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0297 0.3862 -2.5713 2.6003

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8372 -114.4710 -141.5117 -4.5433 -9.1561 -4.8368

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