GENERAL INFO

Title: 000009974
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7943
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 Cl 1 F 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: -829.707466116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2964 -2.0797 1.7718 2.7482

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6462 -54.5849 -60.4700 2.8254 6.3760 2.2040

JOB |

Energies

Energy Value Units
SCF Done: -829.707452734 Eh
Zero-point correction 0.109131 Eh
Thermal correction to Energy 0.117088 Eh
Thermal correction to Enthalpy 0.118033 Eh
Thermal correction to Gibbs Free Energy 0.074811 Eh
Sum of electronic and zero-point Energies -829.598322 Eh
Sum of electronic and thermal Energies -829.590364 Eh
Sum of electronic and thermal Enthalpies -829.589420 Eh
Sum of electronic and thermal Free Energies -829.632642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5427 2.1092 1.6760 2.7481

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6160 -54.7251 -59.2624 4.0808 -5.5345 -1.8506

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