GENERAL INFO

Title: 000073542
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43768
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 10 F 1 N 1 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: -919.593456390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0649 2.3898 1.5495 3.5180

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0792 -111.7486 -116.0196 4.3651 2.7939 4.2672

JOB |

Energies

Energy Value Units
SCF Done: -919.593470755 Eh
Zero-point correction 0.216603 Eh
Thermal correction to Energy 0.232281 Eh
Thermal correction to Enthalpy 0.233225 Eh
Thermal correction to Gibbs Free Energy 0.172006 Eh
Sum of electronic and zero-point Energies -919.376868 Eh
Sum of electronic and thermal Energies -919.361190 Eh
Sum of electronic and thermal Enthalpies -919.360246 Eh
Sum of electronic and thermal Free Energies -919.421465 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9665 -2.9173 0.0029 3.5183

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4921 -108.9515 -118.6530 -4.4742 -0.0009 0.0143

Report data Creative Commons License
This HTML file Creative Commons License