GENERAL INFO

Title: 000162180
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100332
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 19 F 1 N 2 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: -1018.63670725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9581 -1.7200 -0.8268 3.5203

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.1033 -143.7373 -124.3443 7.3547 14.1547 0.6332

JOB |

Energies

Energy Value Units
SCF Done: -1018.63677377 Eh
Zero-point correction 0.333818 Eh
Thermal correction to Energy 0.355265 Eh
Thermal correction to Enthalpy 0.356209 Eh
Thermal correction to Gibbs Free Energy 0.281483 Eh
Sum of electronic and zero-point Energies -1018.302955 Eh
Sum of electronic and thermal Energies -1018.281509 Eh
Sum of electronic and thermal Enthalpies -1018.280565 Eh
Sum of electronic and thermal Free Energies -1018.355291 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0327 -1.5748 -0.8451 3.5202

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.7247 -144.5675 -124.3329 8.0945 13.9621 -0.2360

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