GENERAL INFO

Title: 000001816
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/678
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 F 1 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: -1501.13130268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5936 6.7531 -0.5049 7.6664

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2121 -140.4069 -121.3705 -0.9876 10.2938 -14.9403

JOB |

Energies

Energy Value Units
SCF Done: -1501.13133133 Eh
Zero-point correction 0.227931 Eh
Thermal correction to Energy 0.249476 Eh
Thermal correction to Enthalpy 0.250420 Eh
Thermal correction to Gibbs Free Energy 0.174122 Eh
Sum of electronic and zero-point Energies -1500.903400 Eh
Sum of electronic and thermal Energies -1500.881856 Eh
Sum of electronic and thermal Enthalpies -1500.880912 Eh
Sum of electronic and thermal Free Energies -1500.957209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4148 6.8584 0.2706 7.6663

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.8395 -136.9898 -123.5550 -4.4141 9.5847 -16.0769

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