GENERAL INFO

Title: 000259659
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160054
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11FO
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: -676.173913907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4230 -3.0207 -0.2716 3.0623

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8279 -80.5202 -92.8187 -1.7341 0.3713 0.5108

JOB |

Energies

Energy Value Units
SCF Done: -676.173871920 Eh
Zero-point correction 0.201507 Eh
Thermal correction to Energy 0.214085 Eh
Thermal correction to Enthalpy 0.215029 Eh
Thermal correction to Gibbs Free Energy 0.159939 Eh
Sum of electronic and zero-point Energies -675.972365 Eh
Sum of electronic and thermal Energies -675.959787 Eh
Sum of electronic and thermal Enthalpies -675.958843 Eh
Sum of electronic and thermal Free Energies -676.013933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2653 -3.0506 0.0191 3.0622

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0502 -79.6897 -92.8214 2.0541 -0.0356 0.0710

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