GENERAL INFO

Title: 000196147
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118394
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 24 F 1 N 5 O 6
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: -1713.76349764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8102 5.2657 6.3999 8.7511

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.2041 -186.0400 -203.4455 -73.3381 -1.7290 5.7277

JOB |

Energies

Energy Value Units
SCF Done: -1713.76343977 Eh
Zero-point correction 0.451218 Eh
Thermal correction to Energy 0.484842 Eh
Thermal correction to Enthalpy 0.485786 Eh
Thermal correction to Gibbs Free Energy 0.377349 Eh
Sum of electronic and zero-point Energies -1713.312222 Eh
Sum of electronic and thermal Energies -1713.278598 Eh
Sum of electronic and thermal Enthalpies -1713.277653 Eh
Sum of electronic and thermal Free Energies -1713.386091 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9592 -4.7380 6.7367 8.7515

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.3617 -184.4626 -201.7458 -72.7146 7.1915 -8.0446

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