GENERAL INFO

Title: 000001854
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/607
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 F 2 O 5 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: -1378.47683205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1444 -0.7042 0.7876 1.0663

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3480 -118.4782 -123.2741 6.9998 7.6227 6.5075

JOB |

Energies

Energy Value Units
SCF Done: -1378.47681646 Eh
Zero-point correction 0.190597 Eh
Thermal correction to Energy 0.209850 Eh
Thermal correction to Enthalpy 0.210794 Eh
Thermal correction to Gibbs Free Energy 0.140871 Eh
Sum of electronic and zero-point Energies -1378.286220 Eh
Sum of electronic and thermal Energies -1378.266967 Eh
Sum of electronic and thermal Enthalpies -1378.266023 Eh
Sum of electronic and thermal Free Energies -1378.335945 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1602 -0.7514 0.7392 1.0662

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0980 -119.3419 -122.9294 6.9419 7.4528 6.6685

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