GENERAL INFO

Title: 000135590
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68829
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 Cl 1 F 10 N 3 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: -2117.92841951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6922 -0.1042 0.2716 0.7508

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.2428 -153.1221 -159.4992 -0.2845 -2.2929 2.8801

JOB |

Energies

Energy Value Units
SCF Done: -2117.92837972 Eh
Zero-point correction 0.168172 Eh
Thermal correction to Energy 0.192809 Eh
Thermal correction to Enthalpy 0.193753 Eh
Thermal correction to Gibbs Free Energy 0.111243 Eh
Sum of electronic and zero-point Energies -2117.760208 Eh
Sum of electronic and thermal Energies -2117.735571 Eh
Sum of electronic and thermal Enthalpies -2117.734627 Eh
Sum of electronic and thermal Free Energies -2117.817137 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6743 -0.1707 0.2828 0.7509

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.8448 -153.5520 -158.7497 -1.3197 1.2724 3.2997

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