GENERAL INFO

Title: 000269180
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163824
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12FN
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: -770.512904939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0997 -1.2308 -1.2266 1.7405

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3031 -97.0552 -106.8307 -2.7392 2.6166 -3.6475

JOB |

Energies

Energy Value Units
SCF Done: -770.512879379 Eh
Zero-point correction 0.231080 Eh
Thermal correction to Energy 0.245311 Eh
Thermal correction to Enthalpy 0.246255 Eh
Thermal correction to Gibbs Free Energy 0.189689 Eh
Sum of electronic and zero-point Energies -770.281799 Eh
Sum of electronic and thermal Energies -770.267569 Eh
Sum of electronic and thermal Enthalpies -770.266625 Eh
Sum of electronic and thermal Free Energies -770.323191 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1045 0.6120 -1.6260 1.7405

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5687 -95.8616 -108.0310 -4.0808 -1.5526 -1.0332

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