GENERAL INFO

Title: 000273220
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170699
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H16FN
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: -848.973393988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3048 0.8360 1.5175 4.6404

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1065 -120.8352 -111.1356 5.1897 9.0069 6.1279

JOB |

Energies

Energy Value Units
SCF Done: -848.973379161 Eh
Zero-point correction 0.286409 Eh
Thermal correction to Energy 0.303938 Eh
Thermal correction to Enthalpy 0.304882 Eh
Thermal correction to Gibbs Free Energy 0.239701 Eh
Sum of electronic and zero-point Energies -848.686970 Eh
Sum of electronic and thermal Energies -848.669441 Eh
Sum of electronic and thermal Enthalpies -848.668497 Eh
Sum of electronic and thermal Free Energies -848.733678 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2227 -1.9194 0.1359 4.6405

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8873 -107.1461 -123.7746 -10.7851 1.1996 -0.3169

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