GENERAL INFO

Title: 000130659
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76653
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 F 2 N 3 O 13 P 3
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: -2714.86621397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.6040 2.8390 -6.6560 12.8377

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.3543 -181.9431 -198.4944 7.7472 15.6485 27.1925

JOB |

Energies

Energy Value Units
SCF Done: -2714.86616135 Eh
Zero-point correction 0.277203 Eh
Thermal correction to Energy 0.308537 Eh
Thermal correction to Enthalpy 0.309481 Eh
Thermal correction to Gibbs Free Energy 0.214770 Eh
Sum of electronic and zero-point Energies -2714.588958 Eh
Sum of electronic and thermal Energies -2714.557624 Eh
Sum of electronic and thermal Enthalpies -2714.556680 Eh
Sum of electronic and thermal Free Energies -2714.651391 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.5348 -0.4004 5.6216 12.8380

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.7034 -185.5803 -198.3550 -16.8332 15.9076 -24.2754

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