GENERAL INFO

Title: 000247225
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151098
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H10Cl3FNOP
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: -2146.92897284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4439 -1.2355 2.7099 3.0112

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7720 -113.5097 -96.9933 9.8219 -2.7259 -2.8586

JOB |

Energies

Energy Value Units
SCF Done: -2146.92898067 Eh
Zero-point correction 0.155404 Eh
Thermal correction to Energy 0.170970 Eh
Thermal correction to Enthalpy 0.171914 Eh
Thermal correction to Gibbs Free Energy 0.108536 Eh
Sum of electronic and zero-point Energies -2146.773577 Eh
Sum of electronic and thermal Energies -2146.758011 Eh
Sum of electronic and thermal Enthalpies -2146.757066 Eh
Sum of electronic and thermal Free Energies -2146.820445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5740 -0.0507 -2.5674 3.0119

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3053 -111.7777 -99.6804 11.2871 2.6854 4.8524

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