GENERAL INFO

Title: 000158654
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96937
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 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: -920.880591998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0903 4.2105 -0.0005 5.2228

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6921 -50.6906 -67.5879 -2.9053 0.0014 -0.0011

JOB |

Energies

Energy Value Units
SCF Done: -920.880586052 Eh
Zero-point correction 0.100708 Eh
Thermal correction to Energy 0.110137 Eh
Thermal correction to Enthalpy 0.111081 Eh
Thermal correction to Gibbs Free Energy 0.066327 Eh
Sum of electronic and zero-point Energies -920.779878 Eh
Sum of electronic and thermal Energies -920.770449 Eh
Sum of electronic and thermal Enthalpies -920.769505 Eh
Sum of electronic and thermal Free Energies -920.814259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7100 3.6755 0.0005 5.2224

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3013 -51.3822 -67.5882 6.4217 0.0016 0.0009

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