GENERAL INFO

Title: 000181035
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106390
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 F 2 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: -941.701876743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8777 5.3813 -0.1998 5.7030

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6637 -104.1723 -101.9566 3.9476 -0.7775 0.8726

JOB |

Energies

Energy Value Units
SCF Done: -941.701858810 Eh
Zero-point correction 0.189838 Eh
Thermal correction to Energy 0.205552 Eh
Thermal correction to Enthalpy 0.206496 Eh
Thermal correction to Gibbs Free Energy 0.145864 Eh
Sum of electronic and zero-point Energies -941.512021 Eh
Sum of electronic and thermal Energies -941.496307 Eh
Sum of electronic and thermal Enthalpies -941.495363 Eh
Sum of electronic and thermal Free Energies -941.555995 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9935 5.3383 -0.2331 5.7031

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5759 -104.9152 -101.9278 3.8435 -0.5773 0.9264

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