GENERAL INFO

Title: 000073182
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44619
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 4 F 2 O 6 P 2
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: -1373.11356835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0305 -4.1262 -0.0485 4.1266

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9753 -75.8490 -71.7870 -0.0095 -9.4715 0.0661

JOB |

Energies

Energy Value Units
SCF Done: -1373.11356746 Eh
Zero-point correction 0.071908 Eh
Thermal correction to Energy 0.086990 Eh
Thermal correction to Enthalpy 0.087934 Eh
Thermal correction to Gibbs Free Energy 0.029451 Eh
Sum of electronic and zero-point Energies -1373.041660 Eh
Sum of electronic and thermal Energies -1373.026577 Eh
Sum of electronic and thermal Enthalpies -1373.025633 Eh
Sum of electronic and thermal Free Energies -1373.084117 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0286 -4.1255 0.0829 4.1265

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5845 -76.9503 -73.1852 -0.3203 -9.8129 0.1898

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