GENERAL INFO

Title: 000216256
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126746
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10ClF
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: -1060.43155892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7369 -1.8084 0.9968 2.6983

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8730 -100.3249 -83.9415 9.6849 4.9608 2.9504

JOB |

Energies

Energy Value Units
SCF Done: -1060.43154989 Eh
Zero-point correction 0.188399 Eh
Thermal correction to Energy 0.201110 Eh
Thermal correction to Enthalpy 0.202054 Eh
Thermal correction to Gibbs Free Energy 0.146512 Eh
Sum of electronic and zero-point Energies -1060.243150 Eh
Sum of electronic and thermal Energies -1060.230440 Eh
Sum of electronic and thermal Enthalpies -1060.229496 Eh
Sum of electronic and thermal Free Energies -1060.285037 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7241 -1.5807 1.3443 2.6978

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8960 -97.6787 -85.6514 10.9438 2.8530 5.4966

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