GENERAL INFO

Title: 000271179
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172252
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12FN2O5P
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: -1313.64323428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3540 8.3275 2.0592 8.5856

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8311 -124.6738 -113.4935 -16.1243 2.2557 7.5494

JOB |

Energies

Energy Value Units
SCF Done: -1313.64321486 Eh
Zero-point correction 0.221457 Eh
Thermal correction to Energy 0.239918 Eh
Thermal correction to Enthalpy 0.240862 Eh
Thermal correction to Gibbs Free Energy 0.172945 Eh
Sum of electronic and zero-point Energies -1313.421757 Eh
Sum of electronic and thermal Energies -1313.403297 Eh
Sum of electronic and thermal Enthalpies -1313.402352 Eh
Sum of electronic and thermal Free Energies -1313.470270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5050 -5.8106 6.2999 8.5853

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3529 -126.8027 -110.2933 -13.5845 5.9849 1.6821

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