GENERAL INFO

Title: 000196368
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118031
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 9 F 1 N 2 O 4
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: -933.744174925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7988 2.7090 0.0596 2.8250

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4089 -109.1220 -105.2541 -0.2612 -3.8368 0.3751

JOB |

Energies

Energy Value Units
SCF Done: -933.744128785 Eh
Zero-point correction 0.192253 Eh
Thermal correction to Energy 0.207032 Eh
Thermal correction to Enthalpy 0.207977 Eh
Thermal correction to Gibbs Free Energy 0.150424 Eh
Sum of electronic and zero-point Energies -933.551876 Eh
Sum of electronic and thermal Energies -933.537096 Eh
Sum of electronic and thermal Enthalpies -933.536152 Eh
Sum of electronic and thermal Free Energies -933.593705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5510 2.7650 -0.1788 2.8250

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2940 -109.2763 -105.3560 0.5952 -3.8080 -0.5532

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