GENERAL INFO

Title: 000248692
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150399
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H10FN3
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: -840.566499413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2564 -1.4120 0.0337 5.4429

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6862 -120.1786 -111.9924 13.1497 -6.9935 0.4083

JOB |

Energies

Energy Value Units
SCF Done: -840.566501375 Eh
Zero-point correction 0.211963 Eh
Thermal correction to Energy 0.226725 Eh
Thermal correction to Enthalpy 0.227669 Eh
Thermal correction to Gibbs Free Energy 0.168118 Eh
Sum of electronic and zero-point Energies -840.354538 Eh
Sum of electronic and thermal Energies -840.339776 Eh
Sum of electronic and thermal Enthalpies -840.338832 Eh
Sum of electronic and thermal Free Energies -840.398383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1564 1.6906 0.4203 5.4427

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5234 -121.5182 -112.8935 -12.5020 1.2178 -2.3292

Report data Creative Commons License
This HTML file Creative Commons License