GENERAL INFO

Title: 000183607
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113234
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 7 Cl 1 F 1 N 1 O 2
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: -1187.50715662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2268 -1.1614 0.3256 5.3642

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4927 -105.7760 -98.2315 -5.1644 1.7580 -5.6354

JOB |

Energies

Energy Value Units
SCF Done: -1187.50714880 Eh
Zero-point correction 0.155135 Eh
Thermal correction to Energy 0.168855 Eh
Thermal correction to Enthalpy 0.169799 Eh
Thermal correction to Gibbs Free Energy 0.113289 Eh
Sum of electronic and zero-point Energies -1187.352014 Eh
Sum of electronic and thermal Energies -1187.338294 Eh
Sum of electronic and thermal Enthalpies -1187.337350 Eh
Sum of electronic and thermal Free Energies -1187.393860 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3217 0.6605 -0.1445 5.3645

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6578 -103.5586 -99.0189 5.7120 -0.6840 -6.3911

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