GENERAL INFO

Title: 000129301
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67253
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 7 Cl 1 F 1 N 3 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: -1333.94677788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0290 2.7829 -1.0613 3.1512

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7513 -106.7346 -109.3230 1.5467 8.0564 -0.4687

JOB |

Energies

Energy Value Units
SCF Done: -1333.94680890 Eh
Zero-point correction 0.163336 Eh
Thermal correction to Energy 0.179536 Eh
Thermal correction to Enthalpy 0.180481 Eh
Thermal correction to Gibbs Free Energy 0.117871 Eh
Sum of electronic and zero-point Energies -1333.783473 Eh
Sum of electronic and thermal Energies -1333.767273 Eh
Sum of electronic and thermal Enthalpies -1333.766328 Eh
Sum of electronic and thermal Free Energies -1333.828938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1208 2.6876 1.2038 3.1509

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0095 -107.4220 -109.5698 -1.5680 8.4512 0.7105

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