GENERAL INFO

Title: 000183148
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113528
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 Cl 1 F 1 N 1 O 4
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: -1531.57957387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3464 -3.0435 1.4875 4.1208

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5663 -137.0573 -143.4783 1.4895 -3.7935 -7.2352

JOB |

Energies

Energy Value Units
SCF Done: -1531.57955012 Eh
Zero-point correction 0.253047 Eh
Thermal correction to Energy 0.276322 Eh
Thermal correction to Enthalpy 0.277266 Eh
Thermal correction to Gibbs Free Energy 0.198515 Eh
Sum of electronic and zero-point Energies -1531.326503 Eh
Sum of electronic and thermal Energies -1531.303229 Eh
Sum of electronic and thermal Enthalpies -1531.302284 Eh
Sum of electronic and thermal Free Energies -1531.381035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3968 2.4083 2.3327 4.1214

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1353 -138.7324 -140.5029 3.9266 -0.3682 8.4161

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