GENERAL INFO

Title: 000071117
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46572
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 F 1 N 2 O 3
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: -1171.38867588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2003 -2.3284 1.8640 3.7064

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.2856 -140.8612 -144.7682 9.2313 2.7888 -6.4410

JOB |

Energies

Energy Value Units
SCF Done: -1171.38862349 Eh
Zero-point correction 0.389008 Eh
Thermal correction to Energy 0.412898 Eh
Thermal correction to Enthalpy 0.413842 Eh
Thermal correction to Gibbs Free Energy 0.330601 Eh
Sum of electronic and zero-point Energies -1170.999616 Eh
Sum of electronic and thermal Energies -1170.975725 Eh
Sum of electronic and thermal Enthalpies -1170.974781 Eh
Sum of electronic and thermal Free Energies -1171.058023 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1794 -2.8000 1.0709 3.7063

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.9151 -137.3519 -148.2506 7.9316 5.6976 -4.2408

Report data Creative Commons License
This HTML file Creative Commons License