GENERAL INFO

Title: 000144540
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77130
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 F 1 N 4 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: -930.860094046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0553 3.7268 -0.0030 6.2805

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0722 -114.2760 -107.3840 19.8099 0.0099 -0.0040

JOB |

Energies

Energy Value Units
SCF Done: -930.860094426 Eh
Zero-point correction 0.198006 Eh
Thermal correction to Energy 0.213597 Eh
Thermal correction to Enthalpy 0.214542 Eh
Thermal correction to Gibbs Free Energy 0.155027 Eh
Sum of electronic and zero-point Energies -930.662089 Eh
Sum of electronic and thermal Energies -930.646497 Eh
Sum of electronic and thermal Enthalpies -930.645553 Eh
Sum of electronic and thermal Free Energies -930.705068 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0643 3.7145 -0.0030 6.2805

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7867 -114.4434 -107.3840 19.8399 0.0107 -0.0034

Report data Creative Commons License
This HTML file Creative Commons License