GENERAL INFO

Title: 000116122
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93635
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 F 3 O 6
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: -1099.22423738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1802 -2.3856 -1.4974 2.8224

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5363 -111.6519 -107.1291 -8.3957 -18.9622 4.2279

JOB |

Energies

Energy Value Units
SCF Done: -1099.22425530 Eh
Zero-point correction 0.203716 Eh
Thermal correction to Energy 0.223130 Eh
Thermal correction to Enthalpy 0.224075 Eh
Thermal correction to Gibbs Free Energy 0.151344 Eh
Sum of electronic and zero-point Energies -1099.020539 Eh
Sum of electronic and thermal Energies -1099.001125 Eh
Sum of electronic and thermal Enthalpies -1099.000181 Eh
Sum of electronic and thermal Free Energies -1099.072911 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1632 -2.4406 -1.4084 2.8225

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8051 -111.6156 -106.9130 -8.5756 -18.8820 4.1845

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