GENERAL INFO

Title: 000107955
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84669
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 13 Cl 1 F 1 N 1 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: -1494.48751403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9343 -4.0164 -1.0217 5.7144

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7990 -138.0402 -143.0760 -1.3958 -3.3424 8.4096

JOB |

Energies

Energy Value Units
SCF Done: -1494.48745153 Eh
Zero-point correction 0.258960 Eh
Thermal correction to Energy 0.280053 Eh
Thermal correction to Enthalpy 0.280998 Eh
Thermal correction to Gibbs Free Energy 0.207364 Eh
Sum of electronic and zero-point Energies -1494.228491 Eh
Sum of electronic and thermal Energies -1494.207398 Eh
Sum of electronic and thermal Enthalpies -1494.206454 Eh
Sum of electronic and thermal Free Energies -1494.280087 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3108 3.7077 0.5686 5.7143

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6906 -134.8209 -144.5986 2.1063 1.9899 8.5092

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