GENERAL INFO

Title: 000130197
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66766
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 8 Cl 2 F 1 N 1 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: -1725.13709736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1206 2.5805 -0.3801 4.0671

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4502 -123.6005 -123.3478 -11.1352 -8.1018 0.6233

JOB |

Energies

Energy Value Units
SCF Done: -1725.13709837 Eh
Zero-point correction 0.187929 Eh
Thermal correction to Energy 0.204273 Eh
Thermal correction to Enthalpy 0.205217 Eh
Thermal correction to Gibbs Free Energy 0.141518 Eh
Sum of electronic and zero-point Energies -1724.949169 Eh
Sum of electronic and thermal Energies -1724.932826 Eh
Sum of electronic and thermal Enthalpies -1724.931882 Eh
Sum of electronic and thermal Free Energies -1724.995581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2219 1.5140 -1.9669 4.0671

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0121 -123.3393 -123.1337 -13.5550 0.6873 -0.9066

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