GENERAL INFO

Title: 000176763
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105436
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 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: -1117.63722824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9368 3.3535 -3.0486 4.6279

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7819 -133.3276 -127.8061 7.1756 -10.5481 -1.8968

JOB |

Energies

Energy Value Units
SCF Done: -1117.63720491 Eh
Zero-point correction 0.265533 Eh
Thermal correction to Energy 0.285332 Eh
Thermal correction to Enthalpy 0.286276 Eh
Thermal correction to Gibbs Free Energy 0.214205 Eh
Sum of electronic and zero-point Energies -1117.371672 Eh
Sum of electronic and thermal Energies -1117.351873 Eh
Sum of electronic and thermal Enthalpies -1117.350929 Eh
Sum of electronic and thermal Free Energies -1117.423000 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9862 -4.1329 1.8344 4.6280

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9706 -130.6828 -129.1191 -9.8287 8.1643 -3.6754

Report data Creative Commons License
This HTML file Creative Commons License