GENERAL INFO

Title: 000003763
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1730
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 2 Cl 1 F 5 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: -1149.25748749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0371 1.6976 -1.4233 2.4461

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6755 -62.4807 -63.4452 -4.6785 -0.3455 0.5009

JOB |

Energies

Energy Value Units
SCF Done: -1149.25748592 Eh
Zero-point correction 0.056653 Eh
Thermal correction to Energy 0.066780 Eh
Thermal correction to Enthalpy 0.067724 Eh
Thermal correction to Gibbs Free Energy 0.018952 Eh
Sum of electronic and zero-point Energies -1149.200833 Eh
Sum of electronic and thermal Energies -1149.190706 Eh
Sum of electronic and thermal Enthalpies -1149.189762 Eh
Sum of electronic and thermal Free Energies -1149.238534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0637 2.0228 -0.8724 2.4463

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7319 -63.7026 -63.0385 -4.1970 -1.4740 1.0600

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