GENERAL INFO

Title: 000293388
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190612
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14ClF5O2
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: -1497.94683380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9352 -2.0556 1.3605 2.6365

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1508 -127.0609 -108.9621 1.9567 4.5893 2.4850

JOB |

Energies

Energy Value Units
SCF Done: -1497.94679965 Eh
Zero-point correction 0.230516 Eh
Thermal correction to Energy 0.250362 Eh
Thermal correction to Enthalpy 0.251307 Eh
Thermal correction to Gibbs Free Energy 0.181240 Eh
Sum of electronic and zero-point Energies -1497.716284 Eh
Sum of electronic and thermal Energies -1497.696437 Eh
Sum of electronic and thermal Enthalpies -1497.695493 Eh
Sum of electronic and thermal Free Energies -1497.765560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9163 -1.8112 1.6827 2.6366

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3136 -126.2058 -109.9925 2.7502 3.9814 5.6235

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