GENERAL INFO

Title: 000125492
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76754
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 F 1 O 7 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: -1163.16535782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3179 -0.1369 5.8551 7.2764

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9535 -96.1275 -91.1068 -0.0612 1.5080 1.5760

JOB |

Energies

Energy Value Units
SCF Done: -1163.16529842 Eh
Zero-point correction 0.165838 Eh
Thermal correction to Energy 0.181917 Eh
Thermal correction to Enthalpy 0.182861 Eh
Thermal correction to Gibbs Free Energy 0.120762 Eh
Sum of electronic and zero-point Energies -1162.999460 Eh
Sum of electronic and thermal Energies -1162.983382 Eh
Sum of electronic and thermal Enthalpies -1162.982438 Eh
Sum of electronic and thermal Free Energies -1163.044536 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7638 5.8058 -2.2524 7.2764

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4236 -91.8376 -93.7897 3.2591 -1.3674 -3.6161

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