GENERAL INFO

Title: 000195959
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118460
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 F 3 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: -1121.26885896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5328 -0.9740 1.1705 6.7079

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9078 -127.5058 -131.1273 21.7987 -27.4974 -4.4080

JOB |

Energies

Energy Value Units
SCF Done: -1121.26883362 Eh
Zero-point correction 0.335953 Eh
Thermal correction to Energy 0.357874 Eh
Thermal correction to Enthalpy 0.358819 Eh
Thermal correction to Gibbs Free Energy 0.280188 Eh
Sum of electronic and zero-point Energies -1120.932880 Eh
Sum of electronic and thermal Energies -1120.910959 Eh
Sum of electronic and thermal Enthalpies -1120.910015 Eh
Sum of electronic and thermal Free Energies -1120.988646 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4766 -1.7076 -0.3607 6.7076

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5764 -123.2348 -133.5702 -34.0129 -1.5700 -0.9924

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