GENERAL INFO

Title: 000196308
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118266
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 F 3 N 6 O 4
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: -1587.53051984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6013 -7.2315 0.7397 9.1769

Quadrupole moment

XX YY ZZ XY XZ YZ
-261.5102 -182.0140 -181.3577 8.9653 25.7446 -12.0989

JOB |

Energies

Energy Value Units
SCF Done: -1587.53045628 Eh
Zero-point correction 0.387616 Eh
Thermal correction to Energy 0.416659 Eh
Thermal correction to Enthalpy 0.417603 Eh
Thermal correction to Gibbs Free Energy 0.320675 Eh
Sum of electronic and zero-point Energies -1587.142840 Eh
Sum of electronic and thermal Energies -1587.113798 Eh
Sum of electronic and thermal Enthalpies -1587.112853 Eh
Sum of electronic and thermal Free Energies -1587.209781 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5494 7.2750 -4.3231 9.1767

Quadrupole moment

XX YY ZZ XY XZ YZ
-269.8651 -189.4629 -170.9106 10.3074 -5.9727 4.6637

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