GENERAL INFO

Title: 000060021
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37437
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 18 F 3 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: -1498.69490473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8099 -6.5347 -0.3656 8.1222

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.7310 -190.3770 -165.2325 -4.7903 -9.5975 3.4517

JOB |

Energies

Energy Value Units
SCF Done: -1498.69488147 Eh
Zero-point correction 0.356444 Eh
Thermal correction to Energy 0.382786 Eh
Thermal correction to Enthalpy 0.383730 Eh
Thermal correction to Gibbs Free Energy 0.297557 Eh
Sum of electronic and zero-point Energies -1498.338437 Eh
Sum of electronic and thermal Energies -1498.312095 Eh
Sum of electronic and thermal Enthalpies -1498.311151 Eh
Sum of electronic and thermal Free Energies -1498.397324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1266 6.2985 -0.1431 8.1224

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.0929 -189.3847 -165.8913 -6.2986 9.2623 -5.1617

Report data Creative Commons License
This HTML file Creative Commons License