GENERAL INFO

Title: 000136161
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69855
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 F 2 N 2 O 1
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: -845.408982332 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7139 -0.4580 1.0394 1.3415

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9524 -97.5287 -88.2585 -1.2752 3.0928 -5.1462

JOB |

Energies

Energy Value Units
SCF Done: -845.408994741 Eh
Zero-point correction 0.174804 Eh
Thermal correction to Energy 0.188391 Eh
Thermal correction to Enthalpy 0.189335 Eh
Thermal correction to Gibbs Free Energy 0.133048 Eh
Sum of electronic and zero-point Energies -845.234191 Eh
Sum of electronic and thermal Energies -845.220604 Eh
Sum of electronic and thermal Enthalpies -845.219660 Eh
Sum of electronic and thermal Free Energies -845.275947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7093 -1.1385 0.0025 1.3414

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9339 -85.9678 -99.8195 3.4336 -0.0103 0.0441

Report data Creative Commons License
This HTML file Creative Commons License