GENERAL INFO

Title: 000009577
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5957
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 F 1 N 2 O 2
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: -784.623136397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4980 -4.3791 2.0155 4.8464

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9315 -87.9888 -92.1109 -10.9591 1.9965 1.0122

JOB |

Energies

Energy Value Units
SCF Done: -784.623137056 Eh
Zero-point correction 0.205344 Eh
Thermal correction to Energy 0.219813 Eh
Thermal correction to Enthalpy 0.220758 Eh
Thermal correction to Gibbs Free Energy 0.162514 Eh
Sum of electronic and zero-point Energies -784.417793 Eh
Sum of electronic and thermal Energies -784.403324 Eh
Sum of electronic and thermal Enthalpies -784.402379 Eh
Sum of electronic and thermal Free Energies -784.460623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5995 4.2541 2.2430 4.8464

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5862 -87.2386 -92.3378 -11.3713 -2.8141 -0.8335

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