GENERAL INFO

Title: 000028307
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23153
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 F 1 N 2 O 2
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: -1094.97285122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6340 3.7119 -0.4281 3.7899

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9135 -126.9143 -145.7054 8.0651 0.2402 2.8757

JOB |

Energies

Energy Value Units
SCF Done: -1094.97283111 Eh
Zero-point correction 0.362175 Eh
Thermal correction to Energy 0.383957 Eh
Thermal correction to Enthalpy 0.384901 Eh
Thermal correction to Gibbs Free Energy 0.309142 Eh
Sum of electronic and zero-point Energies -1094.610656 Eh
Sum of electronic and thermal Energies -1094.588874 Eh
Sum of electronic and thermal Enthalpies -1094.587930 Eh
Sum of electronic and thermal Free Energies -1094.663689 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6493 3.6862 -0.5953 3.7900

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8907 -127.1234 -145.9007 8.0092 -0.0801 2.0041

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