GENERAL INFO

Title: 000125500
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65966
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 9 F 1 O 7
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: -897.567617379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3451 -0.6180 -2.3112 3.3501

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2747 -79.3137 -85.9218 3.8532 -5.8118 6.5755

JOB |

Energies

Energy Value Units
SCF Done: -897.567621576 Eh
Zero-point correction 0.165915 Eh
Thermal correction to Energy 0.182106 Eh
Thermal correction to Enthalpy 0.183050 Eh
Thermal correction to Gibbs Free Energy 0.119945 Eh
Sum of electronic and zero-point Energies -897.401706 Eh
Sum of electronic and thermal Energies -897.385515 Eh
Sum of electronic and thermal Enthalpies -897.384571 Eh
Sum of electronic and thermal Free Energies -897.447676 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3251 0.6029 -2.3352 3.3500

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9222 -79.3432 -86.1717 3.9013 5.7830 -6.6498

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