GENERAL INFO

Title: 000041848
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27149
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 F 1 N 3 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: -844.423015750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9505 -3.4673 3.4826 6.3053

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7464 -117.8666 -115.8917 6.1654 -4.2948 5.5131

JOB |

Energies

Energy Value Units
SCF Done: -844.422990486 Eh
Zero-point correction 0.291568 Eh
Thermal correction to Energy 0.310917 Eh
Thermal correction to Enthalpy 0.311861 Eh
Thermal correction to Gibbs Free Energy 0.242059 Eh
Sum of electronic and zero-point Energies -844.131422 Eh
Sum of electronic and thermal Energies -844.112074 Eh
Sum of electronic and thermal Enthalpies -844.111130 Eh
Sum of electronic and thermal Free Energies -844.180932 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0966 -4.4804 -1.7050 6.3058

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6751 -121.2373 -112.0948 -9.1203 -2.1590 -2.8244

Report data Creative Commons License
This HTML file Creative Commons License