GENERAL INFO

Title: 000214245
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128079
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20FNO
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: -774.301628754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8260 -0.9055 2.4183 6.3726

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7647 -97.6272 -102.1643 1.7673 -0.8234 -2.7813

JOB |

Energies

Energy Value Units
SCF Done: -774.301633060 Eh
Zero-point correction 0.315112 Eh
Thermal correction to Energy 0.330954 Eh
Thermal correction to Enthalpy 0.331898 Eh
Thermal correction to Gibbs Free Energy 0.270532 Eh
Sum of electronic and zero-point Energies -773.986521 Eh
Sum of electronic and thermal Energies -773.970679 Eh
Sum of electronic and thermal Enthalpies -773.969735 Eh
Sum of electronic and thermal Free Energies -774.031101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8323 2.0480 1.5492 6.3726

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3764 -96.3113 -103.2411 1.5464 0.1261 -1.4277

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