GENERAL INFO

Title: 000295216
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185635
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H11ClF3NO2
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: -1541.65689871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7552 -0.0788 -1.8723 2.5675

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5879 -138.3252 -141.2418 -0.2600 5.1852 0.2161

JOB |

Energies

Energy Value Units
SCF Done: -1541.65692839 Eh
Zero-point correction 0.230101 Eh
Thermal correction to Energy 0.248925 Eh
Thermal correction to Enthalpy 0.249869 Eh
Thermal correction to Gibbs Free Energy 0.179956 Eh
Sum of electronic and zero-point Energies -1541.426827 Eh
Sum of electronic and thermal Energies -1541.408004 Eh
Sum of electronic and thermal Enthalpies -1541.407060 Eh
Sum of electronic and thermal Free Energies -1541.476972 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7194 1.9076 -0.0005 2.5681

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6790 -139.8590 -138.2935 5.1890 -0.0915 -0.1921

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