GENERAL INFO

Title: 000214253
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128075
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: -773.105782896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8261 -1.2680 -2.0656 3.0347

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2733 -108.6650 -97.9182 -5.5927 -1.6435 -0.0646

JOB |

Energies

Energy Value Units
SCF Done: -773.105791334 Eh
Zero-point correction 0.290828 Eh
Thermal correction to Energy 0.306905 Eh
Thermal correction to Enthalpy 0.307849 Eh
Thermal correction to Gibbs Free Energy 0.246091 Eh
Sum of electronic and zero-point Energies -772.814964 Eh
Sum of electronic and thermal Energies -772.798886 Eh
Sum of electronic and thermal Enthalpies -772.797942 Eh
Sum of electronic and thermal Free Energies -772.859700 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3424 -1.4493 -1.2729 3.0345

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8140 -108.3401 -98.8549 -5.5697 -2.6275 -1.0714

Report data Creative Commons License
This HTML file Creative Commons License