GENERAL INFO

Title: 000200375
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120193
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 F 1 N 1 O 1
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: -773.106271956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4696 1.9785 -0.3183 2.4850

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1975 -102.8828 -103.0165 -3.3875 0.6296 -1.2828

JOB |

Energies

Energy Value Units
SCF Done: -773.106269917 Eh
Zero-point correction 0.291223 Eh
Thermal correction to Energy 0.307138 Eh
Thermal correction to Enthalpy 0.308082 Eh
Thermal correction to Gibbs Free Energy 0.245947 Eh
Sum of electronic and zero-point Energies -772.815047 Eh
Sum of electronic and thermal Energies -772.799132 Eh
Sum of electronic and thermal Enthalpies -772.798187 Eh
Sum of electronic and thermal Free Energies -772.860323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4903 -1.9610 -0.3303 2.4851

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5375 -103.0372 -102.9830 -3.1057 -0.6841 1.2300

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