GENERAL INFO

Title: 000178074
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104817
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 F 1 N 3 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: -1186.16517921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.3973 -3.3923 0.5033 10.9483

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5099 -151.8488 -143.9233 1.8384 5.2456 -2.8118

JOB |

Energies

Energy Value Units
SCF Done: -1186.16516708 Eh
Zero-point correction 0.354275 Eh
Thermal correction to Energy 0.377630 Eh
Thermal correction to Enthalpy 0.378574 Eh
Thermal correction to Gibbs Free Energy 0.300939 Eh
Sum of electronic and zero-point Energies -1185.810892 Eh
Sum of electronic and thermal Energies -1185.787537 Eh
Sum of electronic and thermal Enthalpies -1185.786593 Eh
Sum of electronic and thermal Free Energies -1185.864228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.4424 3.2787 -0.2580 10.9480

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7366 -151.2866 -144.3666 -1.9135 -5.9507 -3.4977

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