GENERAL INFO

Title: 000174519
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104182
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 F 2 N 2 O 8 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: -1600.28953744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4343 -5.2393 2.4438 7.9343

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7233 -136.1777 -140.8467 4.4981 -17.0936 3.0731

JOB |

Energies

Energy Value Units
SCF Done: -1600.28952097 Eh
Zero-point correction 0.219805 Eh
Thermal correction to Energy 0.241983 Eh
Thermal correction to Enthalpy 0.242927 Eh
Thermal correction to Gibbs Free Energy 0.166984 Eh
Sum of electronic and zero-point Energies -1600.069716 Eh
Sum of electronic and thermal Energies -1600.047538 Eh
Sum of electronic and thermal Enthalpies -1600.046594 Eh
Sum of electronic and thermal Free Energies -1600.122537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9696 5.5262 2.7788 7.9346

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8612 -134.5702 -140.1987 2.4859 16.2520 -1.6975

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