GENERAL INFO

Title: 000296342
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186317
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11FO3
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: -750.378368126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7235 2.5484 -1.0764 2.8595

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7665 -92.3364 -89.6333 2.4461 0.7109 0.7349

JOB |

Energies

Energy Value Units
SCF Done: -750.378397338 Eh
Zero-point correction 0.196324 Eh
Thermal correction to Energy 0.210841 Eh
Thermal correction to Enthalpy 0.211785 Eh
Thermal correction to Gibbs Free Energy 0.152562 Eh
Sum of electronic and zero-point Energies -750.182073 Eh
Sum of electronic and thermal Energies -750.167557 Eh
Sum of electronic and thermal Enthalpies -750.166613 Eh
Sum of electronic and thermal Free Energies -750.225835 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4201 -2.8052 -0.3616 2.8595

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7143 -89.4103 -89.4078 2.5970 -2.6829 -0.5413

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