GENERAL INFO

Title: 000214218
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128089
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18FNO
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: -773.103298752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8301 -0.6015 1.6134 2.5128

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3836 -103.0817 -105.1100 2.8402 4.8094 -0.1616

JOB |

Energies

Energy Value Units
SCF Done: -773.103352271 Eh
Zero-point correction 0.291237 Eh
Thermal correction to Energy 0.307100 Eh
Thermal correction to Enthalpy 0.308044 Eh
Thermal correction to Gibbs Free Energy 0.246108 Eh
Sum of electronic and zero-point Energies -772.812115 Eh
Sum of electronic and thermal Energies -772.796252 Eh
Sum of electronic and thermal Enthalpies -772.795308 Eh
Sum of electronic and thermal Free Energies -772.857245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8420 1.6502 0.4429 2.5124

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9117 -105.1741 -103.2164 4.2145 -1.5688 1.2057

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