GENERAL INFO

Title: 000114358
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94166
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 Cl 1 F 1 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: -1435.88463924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1775 -0.6927 -4.8097 6.4082

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9262 -110.6796 -107.7837 -0.9409 10.1298 1.2087

JOB |

Energies

Energy Value Units
SCF Done: -1435.88461655 Eh
Zero-point correction 0.229986 Eh
Thermal correction to Energy 0.246447 Eh
Thermal correction to Enthalpy 0.247391 Eh
Thermal correction to Gibbs Free Energy 0.183582 Eh
Sum of electronic and zero-point Energies -1435.654631 Eh
Sum of electronic and thermal Energies -1435.638170 Eh
Sum of electronic and thermal Enthalpies -1435.637226 Eh
Sum of electronic and thermal Free Energies -1435.701035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2172 -2.7381 -4.8196 6.4090

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5953 -107.9709 -107.4423 6.6906 9.5749 5.7741

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