GENERAL INFO

Title: 000015138
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12675
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 F 1 N 3 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: -1071.79941856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6290 1.2532 -0.2375 2.9221

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7208 -126.4529 -145.1378 7.6068 -15.2041 3.8767

JOB |

Energies

Energy Value Units
SCF Done: -1071.79939779 Eh
Zero-point correction 0.322457 Eh
Thermal correction to Energy 0.344274 Eh
Thermal correction to Enthalpy 0.345219 Eh
Thermal correction to Gibbs Free Energy 0.263908 Eh
Sum of electronic and zero-point Energies -1071.476941 Eh
Sum of electronic and thermal Energies -1071.455123 Eh
Sum of electronic and thermal Enthalpies -1071.454179 Eh
Sum of electronic and thermal Free Energies -1071.535490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6641 -1.1613 -0.3071 2.9224

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0190 -125.9162 -145.5979 7.0326 15.6402 -2.5874

Report data Creative Commons License
This HTML file Creative Commons License