GENERAL INFO

Title: 000218140
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129678
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H19F2NO
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: -1063.73150752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3663 -2.2339 -0.3650 2.6439

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3744 -144.4136 -135.5491 -4.2903 0.3056 1.4970

JOB |

Energies

Energy Value Units
SCF Done: -1063.73149636 Eh
Zero-point correction 0.334208 Eh
Thermal correction to Energy 0.354968 Eh
Thermal correction to Enthalpy 0.355912 Eh
Thermal correction to Gibbs Free Energy 0.280824 Eh
Sum of electronic and zero-point Energies -1063.397288 Eh
Sum of electronic and thermal Energies -1063.376529 Eh
Sum of electronic and thermal Enthalpies -1063.375585 Eh
Sum of electronic and thermal Free Energies -1063.450672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4997 1.8455 -1.1556 2.6440

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9258 -122.1051 -140.4949 -7.1786 2.8137 6.0475

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