GENERAL INFO

Title: 000251425
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155036
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H19FN2O2
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: -1093.81168070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0042 2.8229 2.9554 5.0723

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7628 -142.7525 -139.7743 3.7742 -5.6459 -4.9938

JOB |

Energies

Energy Value Units
SCF Done: -1093.81162177 Eh
Zero-point correction 0.338058 Eh
Thermal correction to Energy 0.360261 Eh
Thermal correction to Enthalpy 0.361205 Eh
Thermal correction to Gibbs Free Energy 0.284566 Eh
Sum of electronic and zero-point Energies -1093.473564 Eh
Sum of electronic and thermal Energies -1093.451361 Eh
Sum of electronic and thermal Enthalpies -1093.450417 Eh
Sum of electronic and thermal Free Energies -1093.527056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1074 2.0849 3.4242 5.0723

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1101 -143.3758 -141.7807 1.4453 -4.5439 -4.1510

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