GENERAL INFO

Title: 000063471
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43673
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 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: -1321.08603943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0342 3.6715 -0.0022 3.8143

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7058 -129.4561 -113.2341 -2.1149 -0.0275 -0.2266

JOB |

Energies

Energy Value Units
SCF Done: -1321.08603545 Eh
Zero-point correction 0.213370 Eh
Thermal correction to Energy 0.229986 Eh
Thermal correction to Enthalpy 0.230930 Eh
Thermal correction to Gibbs Free Energy 0.166907 Eh
Sum of electronic and zero-point Energies -1320.872665 Eh
Sum of electronic and thermal Energies -1320.856050 Eh
Sum of electronic and thermal Enthalpies -1320.855105 Eh
Sum of electronic and thermal Free Energies -1320.919128 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9708 3.6885 -0.0287 3.8142

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3722 -129.2053 -113.2394 3.4285 -0.0340 0.3918

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