GENERAL INFO

Title: 000069912
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49522
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 9 Cl 1 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: -1189.67909736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0798 0.5710 -1.7700 2.1505

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3640 -99.9707 -105.2227 21.4233 8.5424 1.9830

JOB |

Energies

Energy Value Units
SCF Done: -1189.67906020 Eh
Zero-point correction 0.186380 Eh
Thermal correction to Energy 0.200726 Eh
Thermal correction to Enthalpy 0.201671 Eh
Thermal correction to Gibbs Free Energy 0.143867 Eh
Sum of electronic and zero-point Energies -1189.492680 Eh
Sum of electronic and thermal Energies -1189.478334 Eh
Sum of electronic and thermal Enthalpies -1189.477390 Eh
Sum of electronic and thermal Free Energies -1189.535193 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1261 -0.0365 -1.8320 2.1507

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4058 -100.5455 -106.5341 22.8473 -0.7411 0.2743

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