GENERAL INFO

Title: 000294329
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190120
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10F12O5
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: -2073.52262016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8855 -0.2191 2.7439 2.8916

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.7413 -174.4926 -158.4671 -9.8438 4.2134 -7.1840

JOB |

Energies

Energy Value Units
SCF Done: -2073.52273689 Eh
Zero-point correction 0.231467 Eh
Thermal correction to Energy 0.262848 Eh
Thermal correction to Enthalpy 0.263792 Eh
Thermal correction to Gibbs Free Energy 0.166707 Eh
Sum of electronic and zero-point Energies -2073.291270 Eh
Sum of electronic and thermal Energies -2073.259889 Eh
Sum of electronic and thermal Enthalpies -2073.258945 Eh
Sum of electronic and thermal Free Energies -2073.356030 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6128 2.6539 0.9705 2.8915

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.5440 -162.5626 -168.1652 -1.3426 8.0390 11.1078

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