GENERAL INFO

Title: 000087180
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57091
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 F 1 N 1 O 3
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: -805.691874031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9760 0.7597 -2.6404 3.3843

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3169 -93.9789 -95.4326 -7.4617 16.7779 -1.7740

JOB |

Energies

Energy Value Units
SCF Done: -805.691871659 Eh
Zero-point correction 0.213043 Eh
Thermal correction to Energy 0.229005 Eh
Thermal correction to Enthalpy 0.229949 Eh
Thermal correction to Gibbs Free Energy 0.164922 Eh
Sum of electronic and zero-point Energies -805.478829 Eh
Sum of electronic and thermal Energies -805.462867 Eh
Sum of electronic and thermal Enthalpies -805.461923 Eh
Sum of electronic and thermal Free Energies -805.526949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8014 0.1645 -2.8599 3.3839

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2304 -94.5695 -92.9600 -2.9667 17.7093 -3.4911

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