GENERAL INFO

Title: 000099831
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63208
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 Cl 2 F 3 N 2 O 2 P 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: -2132.85690201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9687 -7.1194 -0.8451 7.7597

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0104 -130.2623 -141.1360 1.4943 5.3751 -9.1670

JOB |

Energies

Energy Value Units
SCF Done: -2132.85682500 Eh
Zero-point correction 0.232179 Eh
Thermal correction to Energy 0.252401 Eh
Thermal correction to Enthalpy 0.253345 Eh
Thermal correction to Gibbs Free Energy 0.180460 Eh
Sum of electronic and zero-point Energies -2132.624646 Eh
Sum of electronic and thermal Energies -2132.604424 Eh
Sum of electronic and thermal Enthalpies -2132.603480 Eh
Sum of electronic and thermal Free Energies -2132.676365 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1682 7.7130 0.8319 7.7595

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9713 -132.4414 -135.6601 3.8975 -8.9164 8.7920

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