GENERAL INFO

Title: 000093653
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65001
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 3 Cl 1 F 1 N 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: -882.568165414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8485 1.9474 0.0000 4.3131

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3064 -59.9743 -64.2457 0.4921 0.0002 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -882.568172777 Eh
Zero-point correction 0.079078 Eh
Thermal correction to Energy 0.087455 Eh
Thermal correction to Enthalpy 0.088399 Eh
Thermal correction to Gibbs Free Energy 0.045036 Eh
Sum of electronic and zero-point Energies -882.489095 Eh
Sum of electronic and thermal Energies -882.480718 Eh
Sum of electronic and thermal Enthalpies -882.479774 Eh
Sum of electronic and thermal Free Energies -882.523137 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3364 2.7335 0.0000 4.3132

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5488 -60.3715 -64.2459 -4.0516 0.0002 0.0001

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