GENERAL INFO

Title: 000237768
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144257
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H17FO7
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: -1054.51205599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7899 5.1053 0.3848 5.1804

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3880 -125.5059 -110.6171 -0.2464 -13.5339 -0.5830

JOB |

Energies

Energy Value Units
SCF Done: -1054.51194553 Eh
Zero-point correction 0.280108 Eh
Thermal correction to Energy 0.299759 Eh
Thermal correction to Enthalpy 0.300704 Eh
Thermal correction to Gibbs Free Energy 0.231103 Eh
Sum of electronic and zero-point Energies -1054.231837 Eh
Sum of electronic and thermal Energies -1054.212186 Eh
Sum of electronic and thermal Enthalpies -1054.211242 Eh
Sum of electronic and thermal Free Energies -1054.280843 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6065 -4.4398 -0.5699 5.1798

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8490 -123.3878 -110.4819 0.4795 11.0191 7.7807

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