GENERAL INFO

Title: 000280813
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176332
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15F3NO4P
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: -1461.27966418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0221 -6.2165 3.8246 7.5738

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3415 -124.1266 -131.0045 -6.8969 -2.9474 8.3071

JOB |

Energies

Energy Value Units
SCF Done: -1461.27967531 Eh
Zero-point correction 0.259163 Eh
Thermal correction to Energy 0.282612 Eh
Thermal correction to Enthalpy 0.283556 Eh
Thermal correction to Gibbs Free Energy 0.199093 Eh
Sum of electronic and zero-point Energies -1461.020512 Eh
Sum of electronic and thermal Energies -1460.997064 Eh
Sum of electronic and thermal Enthalpies -1460.996119 Eh
Sum of electronic and thermal Free Energies -1461.080582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7393 4.9370 -5.4740 7.5739

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7986 -119.7829 -135.0046 8.7949 -1.7455 3.0245

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