GENERAL INFO

Title: 000064066
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38256
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 Cl 1 F 1 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: -1360.33293297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2108 0.7027 -2.6838 3.5474

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5580 -135.2827 -121.7144 1.6615 -10.2903 -3.1325

JOB |

Energies

Energy Value Units
SCF Done: -1360.33296898 Eh
Zero-point correction 0.242033 Eh
Thermal correction to Energy 0.260057 Eh
Thermal correction to Enthalpy 0.261001 Eh
Thermal correction to Gibbs Free Energy 0.194473 Eh
Sum of electronic and zero-point Energies -1360.090936 Eh
Sum of electronic and thermal Energies -1360.072912 Eh
Sum of electronic and thermal Enthalpies -1360.071968 Eh
Sum of electronic and thermal Free Energies -1360.138496 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4004 1.1848 2.3285 3.5479

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3723 -133.2669 -121.6667 -3.3560 -9.2237 6.2206

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