GENERAL INFO

Title: 000007394
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4457
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 Cl 1 F 3
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: -1028.03643139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0340 -0.1057 0.0019 2.0367

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7450 -60.4550 -72.4033 0.2030 -0.0068 0.0136

JOB |

Energies

Energy Value Units
SCF Done: -1028.03643162 Eh
Zero-point correction 0.092211 Eh
Thermal correction to Energy 0.100862 Eh
Thermal correction to Enthalpy 0.101806 Eh
Thermal correction to Gibbs Free Energy 0.057638 Eh
Sum of electronic and zero-point Energies -1027.944221 Eh
Sum of electronic and thermal Energies -1027.935570 Eh
Sum of electronic and thermal Enthalpies -1027.934626 Eh
Sum of electronic and thermal Free Energies -1027.978793 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0341 0.1027 -0.0004 2.0367

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9207 -60.4534 -72.4033 -0.1948 0.0010 -0.0009

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