GENERAL INFO

Title: 000101670
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82523
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 3 Cl 2 F 3 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: -1410.31067304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5056 1.6190 0.8437 2.3664

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0041 -66.8091 -63.0185 -0.8610 6.4816 -2.2592

JOB |

Energies

Energy Value Units
SCF Done: -1410.31072990 Eh
Zero-point correction 0.063618 Eh
Thermal correction to Energy 0.073384 Eh
Thermal correction to Enthalpy 0.074328 Eh
Thermal correction to Gibbs Free Energy 0.025913 Eh
Sum of electronic and zero-point Energies -1410.247112 Eh
Sum of electronic and thermal Energies -1410.237346 Eh
Sum of electronic and thermal Enthalpies -1410.236402 Eh
Sum of electronic and thermal Free Energies -1410.284816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8980 -2.1839 -0.1547 2.3664

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8677 -65.7170 -61.9801 2.0357 -5.4071 -2.6059

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