GENERAL INFO

Title: 000295557
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186974
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H15FNP
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: -1151.52703481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5657 4.3397 -1.5867 4.8787

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7584 -109.7125 -132.3152 16.7728 2.1464 -1.1468

JOB |

Energies

Energy Value Units
SCF Done: -1151.52705035 Eh
Zero-point correction 0.272974 Eh
Thermal correction to Energy 0.289715 Eh
Thermal correction to Enthalpy 0.290659 Eh
Thermal correction to Gibbs Free Energy 0.227572 Eh
Sum of electronic and zero-point Energies -1151.254076 Eh
Sum of electronic and thermal Energies -1151.237335 Eh
Sum of electronic and thermal Enthalpies -1151.236391 Eh
Sum of electronic and thermal Free Energies -1151.299478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6517 -4.2732 -1.6776 4.8788

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7475 -109.4024 -132.1031 17.0012 -1.8231 1.6169

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